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

• ChemBase编号: 518256
• 分子式: C25H30N6O
• 平均质量: 430.5453
• 单一同位素质量: 430.24810961
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)NCCc2nc(c[nH]2)C)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1)NCCc1[nH]cc(n1)C
• InChI: InChI=1S/C25H30N6O/c1-17-16-27-22(28-17)10-13-26-25(32)19-11-14-31(15-12-19)24-20-8-5-9-21(20)29-23(30-24)18-6-3-2-4-7-18/h2-4,6-7,16,19H,5,8-15H2,1H3,(H,26,32)(H,27,28)
• InChIKey: MAKNJPOCRCALTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.305309
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4583013
• LogD (pH = 7.4): 3.6874588
• Log P: 3.7353961
• 摩尔折射率: 136.619 cm^3
• 极化性: 47.97287 Å^3
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.46
• LOG S: -7.05
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 6