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

• ChemBase编号: 412944
• 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)N(Cc2nc(c[nH]2)C)C)CC1
• Canonical SMILES: O=C(N(Cc1[nH]cc(n1)C)C)C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C25H30N6O/c1-17-15-26-22(27-17)16-30(2)25(32)19-11-13-31(14-12-19)24-20-9-6-10-21(20)28-23(29-24)18-7-4-3-5-8-18/h3-5,7-8,15,19H,6,9-14,16H2,1-2H3,(H,26,27)
• InChIKey: MAOKRDBDFZFFCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.999558
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7422705
• LogD (pH = 7.4): 3.752686
• Log P: 3.7802026
• 摩尔折射率: 136.8163 cm^3
• 极化性: 47.97176 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.64
• LOG S: -6.33
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 5