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

• ChemBase编号: 615621
• 分子式: C25H31N5O2
• 平均质量: 433.54594
• 单一同位素质量: 433.24777526
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)N2CCN(C=O)CCC2)CC1
• Canonical SMILES: O=CN1CCCN(CC1)C(=O)C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C25H31N5O2/c31-18-28-12-5-13-30(17-16-28)25(32)20-10-14-29(15-11-20)24-21-8-4-9-22(21)26-23(27-24)19-6-2-1-3-7-19/h1-3,6-7,18,20H,4-5,8-17H2
• InChIKey: VRRJYZVXBBTFFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.603861
• LogD (pH = 7.4): 2.9924548
• Log P: 3.0005805
• 摩尔折射率: 136.0266 cm^3
• 极化性: 47.644974 Å^3
• 极化表面积: 69.64 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: 0
• Log P: 1.74
• LOG S: -3.66
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3