1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-N-(pyrrolidin-3-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 857761
• 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)NCC2CNCC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1)NCC1CNCC1
• InChI: InChI=1S/C24H31N5O/c30-24(26-16-17-9-12-25-15-17)19-10-13-29(14-11-19)23-20-7-4-8-21(20)27-22(28-23)18-5-2-1-3-6-18/h1-3,5-6,17,19,25H,4,7-16H2,(H,26,30)
• InChIKey: UVWROOWVRKROPF-UHFFFAOYSA-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-(pyrrolidin-3-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-N-(pyrrolidin-3-ylmethyl)piperidine-4-carboxamide
• 别名: 1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-N-(pyrrolidin-3-ylmethyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.628162
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4749233
• LogD (pH = 7.4): 0.05943927
• Log P: 3.2871575
• 摩尔折射率: 130.7083 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.24
• LOG S: -4.07
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5