1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-N-[(2S)-pyrrolidin-2-ylmethyl]piperidine-4-carboxamide

• ChemBase编号: 573980
• 分子式: C24H31N5O
• 平均质量: 405.53584
• 单一同位素质量: 405.25286064
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)NC[C@H]2NCCC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1)NC[C@@H]1CCCN1
• InChI: InChI=1S/C24H31N5O/c30-24(26-16-19-8-5-13-25-19)18-11-14-29(15-12-18)23-20-9-4-10-21(20)27-22(28-23)17-6-2-1-3-7-17/h1-3,6-7,18-19,25H,4-5,8-16H2,(H,26,30)/t19-/m0/s1
• InChIKey: BBUILXJEJRRBMO-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-N-[(2S)-pyrrolidin-2-ylmethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-N-[(2S)-pyrrolidin-2-ylmethyl]piperidine-4-carboxamide
• 别名: 1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-N-[(2S)-pyrrolidin-2-ylmethyl]piperidine-4-carboxamide

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 2.25
• LOG S: -4.08
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4

JChem

• LogD (pH = 5.5): -0.1189169
• LogD (pH = 7.4): 0.674797
• Log P: 3.636283
• 摩尔折射率: 130.3693 cm^3
• 极化性: 46.127205 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.581135
• 质子受体: 5
• 质子供体: 2