N-[(4-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethoxy}-3-methoxyphenyl)methyl]-N-[(3S)-2-oxoazepan-3-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 777863
• 分子式: C32H39N5O4
• 平均质量: 557.68316
• 单一同位素质量: 557.30020475
• SMILES: c1(nn2c(c1)nccc2)C(=O)N([C@@H]1C(=O)NCCCC1)Cc1cc(c(cc1)OCCC1=CC[C@@H]2C([C@H]1C2)(C)C)OC
• Canonical SMILES: COc1cc(ccc1OCCC1=CC[C@H]2C[C@@H]1C2(C)C)CN(C(=O)c1nn2c(c1)nccc2)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C32H39N5O4/c1-32(2)23-10-9-22(24(32)18-23)12-16-41-27-11-8-21(17-28(27)40-3)20-36(26-7-4-5-13-34-30(26)38)31(39)25-19-29-33-14-6-15-37(29)35-25/h6,8-9,11,14-15,17,19,23-24,26H,4-5,7,10,12-13,16,18,20H2,1-3H3,(H,34,38)/t23-,24-,26-/m0/s1
• InChIKey: YHDZOHONNBNPCC-GNKBHMEESA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethoxy}-3-methoxyphenyl)methyl]-N-[(3S)-2-oxoazepan-3-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-[(4-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethoxy}-3-methoxyphenyl)methyl]-N-[(3S)-2-oxoazepan-3-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-(4-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethoxy}-3-methoxybenzyl)-N-[(3S)-2-oxo-3-azepanyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.453863
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.031113
• LogD (pH = 7.4): 4.031113
• Log P: 4.0311136
• 摩尔折射率: 167.4939 cm^3
• 极化性: 59.955532 Å^3
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 5.26
• LOG S: -6.2
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 8