N-({4-[(3,5-dimethoxyphenyl)methoxy]phenyl}methyl)-5,7-dimethyl-N-[(3S)-2-oxoazepan-3-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 382972
• 分子式: C31H35N5O5
• 平均质量: 557.6401
• 单一同位素质量: 557.26381925
• SMILES: c1(nn2c(c1)nc(cc2C)C)C(=O)N([C@@H]1C(=O)NCCCC1)Cc1ccc(OCc2cc(cc(c2)OC)OC)cc1
• Canonical SMILES: COc1cc(COc2ccc(cc2)CN(C(=O)c2nn3c(c2)nc(cc3C)C)[C@H]2CCCCNC2=O)cc(c1)OC
• InChI: InChI=1S/C31H35N5O5/c1-20-13-21(2)36-29(33-20)17-27(34-36)31(38)35(28-7-5-6-12-32-30(28)37)18-22-8-10-24(11-9-22)41-19-23-14-25(39-3)16-26(15-23)40-4/h8-11,13-17,28H,5-7,12,18-19H2,1-4H3,(H,32,37)/t28-/m0/s1
• InChIKey: QKAPMIDWHFPFOL-NDEPHWFRSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-[(3,5-dimethoxyphenyl)methoxy]phenyl}methyl)-5,7-dimethyl-N-[(3S)-2-oxoazepan-3-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-({4-[(3,5-dimethoxyphenyl)methoxy]phenyl}methyl)-5,7-dimethyl-N-[(3S)-2-oxoazepan-3-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-{4-[(3,5-dimethoxybenzyl)oxy]benzyl}-5,7-dimethyl-N-[(3S)-2-oxo-3-azepanyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.559647
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.6007142
• LogD (pH = 7.4): 3.6007183
• Log P: 3.6007185
• 摩尔折射率: 165.3202 cm^3
• 极化性: 58.881344 Å^3
• 极化表面积: 107.29 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: 8
• 质子供体: 1
• Log P: 4.81
• LOG S: -5.69
• 极化表面积: 107.29 Å^2
• 可自由旋转的化学键: 7