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

• ChemBase编号: 790451
• 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)N2CC(CC2)N)CC1
• Canonical SMILES: NC1CCN(C1)C(=O)C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C23H29N5O/c24-18-11-14-28(15-18)23(29)17-9-12-27(13-10-17)22-19-7-4-8-20(19)25-21(26-22)16-5-2-1-3-6-16/h1-3,5-6,17-18H,4,7-15,24H2
• InChIKey: RIJCCOSRKYZLHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-4-carbonyl)pyrrolidin-3-amine
• IUPAC传统名: 1-(1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-4-carbonyl)pyrrolidin-3-amine
• 别名: 1-{[1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-4-yl]carbonyl}pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.51858
• LogD (pH = 7.4): 1.0394516
• Log P: 3.0044253
• 摩尔折射率: 125.8468 cm^3
• 极化性: 44.283653 Å^3
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.93
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 3