N-{[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl}-N-[(3S)-2-oxoazepan-3-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 451920
• 分子式: C29H29N5O3
• 平均质量: 495.57226
• 单一同位素质量: 495.22703981
• SMILES: c1(nn2c(c1)nccc2)C(=O)N([C@@H]1C(=O)NCCCC1)Cc1ccc(OC2Cc3c(C2)cccc3)cc1
• Canonical SMILES: O=C(N([C@H]1CCCCNC1=O)Cc1ccc(cc1)OC1Cc2c(C1)cccc2)c1cc2n(n1)cccn2
• InChI: InChI=1S/C29H29N5O3/c35-28-26(8-3-4-13-31-28)33(29(36)25-18-27-30-14-5-15-34(27)32-25)19-20-9-11-23(12-10-20)37-24-16-21-6-1-2-7-22(21)17-24/h1-2,5-7,9-12,14-15,18,24,26H,3-4,8,13,16-17,19H2,(H,31,35)/t26-/m0/s1
• InChIKey: CQGMIATVPXDTSU-SANMLTNESA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl}-N-[(3S)-2-oxoazepan-3-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-{[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl}-N-[(3S)-2-oxoazepan-3-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-[4-(2,3-dihydro-1H-inden-2-yloxy)benzyl]-N-[(3S)-2-oxo-3-azepanyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.534272
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.973446
• LogD (pH = 7.4): 3.9734461
• Log P: 3.9734464
• 摩尔折射率: 150.3874 cm^3
• 极化性: 53.10412 Å^3
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.02
• LOG S: -5.8
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 6