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

• ChemBase编号: 637662
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCN(C(=O)C2(CC2)N)CC1
• Canonical SMILES: O=C(C1(N)CC1)N1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C21H25N5O/c22-21(9-10-21)20(27)26-13-11-25(12-14-26)19-16-7-4-8-17(16)23-18(24-19)15-5-2-1-3-6-15/h1-3,5-6H,4,7-14,22H2
• InChIKey: JLXBTXYQHFONSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazine-1-carbonyl)cyclopropan-1-amine
• IUPAC传统名: 1-(4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazine-1-carbonyl)cyclopropan-1-amine
• 别名: (1-{[4-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]carbonyl}cyclopropyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.21128397
• LogD (pH = 7.4): 1.8767202
• Log P: 2.8057806
• 摩尔折射率: 116.2649 cm^3
• 极化性: 40.597374 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: 1.25
• LOG S: -2.92
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 3