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

• ChemBase编号: 586036
• 分子式: C23H29N5O
• 平均质量: 391.50926
• 单一同位素质量: 391.23721057
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)NC2CCNC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1)NC1CNCC1
• InChI: InChI=1S/C23H29N5O/c29-23(25-18-9-12-24-15-18)17-10-13-28(14-11-17)22-19-7-4-8-20(19)26-21(27-22)16-5-2-1-3-6-16/h1-3,5-6,17-18,24H,4,7-15H2,(H,25,29)
• InChIKey: WTBQNCNVFMOETP-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-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-N-(pyrrolidin-3-yl)piperidine-4-carboxamide
• 别名: 1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-N-pyrrolidin-3-ylpiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.42581
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.591288
• LogD (pH = 7.4): 0.29788983
• Log P: 3.1607394
• 摩尔折射率: 125.7247 cm^3
• 极化性: 44.283653 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.02
• LOG S: -3.78
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 4