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

• ChemBase编号: 824196
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)NC2CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1)NC1CC1
• InChI: InChI=1S/C22H26N4O/c27-22(23-17-9-10-17)16-11-13-26(14-12-16)21-18-7-4-8-19(18)24-20(25-21)15-5-2-1-3-6-15/h1-3,5-6,16-17H,4,7-14H2,(H,23,27)
• InChIKey: ZTUNQONIHHNNCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-4-carboxamide
• IUPAC传统名: N-cyclopropyl-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-4-carboxamide
• 别名: N-cyclopropyl-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.417025
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.647287
• LogD (pH = 7.4): 4.0352535
• Log P: 4.043371
• 摩尔折射率: 117.6449 cm^3
• 极化性: 40.914597 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 2.85
• LOG S: -5.75
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4