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

• ChemBase编号: 569514
• 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(Cc2n(ccn2)C)C)CC1
• Canonical SMILES: O=C(N(Cc1nccn1C)C)C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C25H30N6O/c1-29-16-13-26-22(29)17-30(2)25(32)19-11-14-31(15-12-19)24-20-9-6-10-21(20)27-23(28-24)18-7-4-3-5-8-18/h3-5,7-8,13,16,19H,6,9-12,14-15,17H2,1-2H3
• InChIKey: WMYYGIGTVYGUIE-UHFFFAOYSA-N

名称和登记号

名称

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

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8470469
• LogD (pH = 7.4): 3.788895
• Log P: 3.8150616
• 摩尔折射率: 137.1215 cm^3
• 极化性: 47.96683 Å^3
• 极化表面积: 67.15 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: 5
• 质子供体: 0
• Log P: 2.39
• LOG S: -5.55
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5