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

• ChemBase编号: 318868
• 分子式: C29H31N5O5
• 平均质量: 529.58694
• 单一同位素质量: 529.23251912
• SMILES: c1(c2n(nc1)cccn2)C(=O)N([C@@H]1C(=O)NCCCC1)Cc1ccc(OCc2cc(cc(c2)OC)OC)cc1
• Canonical SMILES: COc1cc(COc2ccc(cc2)CN(C(=O)c2cnn3c2nccc3)[C@H]2CCCCNC2=O)cc(c1)OC
• InChI: InChI=1S/C29H31N5O5/c1-37-23-14-21(15-24(16-23)38-2)19-39-22-9-7-20(8-10-22)18-33(26-6-3-4-11-31-28(26)35)29(36)25-17-32-34-13-5-12-30-27(25)34/h5,7-10,12-17,26H,3-4,6,11,18-19H2,1-2H3,(H,31,35)/t26-/m0/s1
• InChIKey: QWWJEICJXRMCBO-SANMLTNESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.534244
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.8839333
• LogD (pH = 7.4): 2.8839364
• Log P: 2.8839366
• 摩尔折射率: 155.951 cm^3
• 极化性: 55.360287 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: 3.81
• LOG S: -5.05
• 极化表面积: 107.29 Å^2
• 可自由旋转的化学键: 7