N-methyl-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-N-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 822675
• 分子式: C24H27N5OS
• 平均质量: 433.56908
• 单一同位素质量: 433.19363151
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CC(C(=O)N(Cc2nccs2)C)CCC1
• Canonical SMILES: O=C(N(Cc1nccs1)C)C1CCCN(C1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C24H27N5OS/c1-28(16-21-25-12-14-31-21)24(30)18-9-6-13-29(15-18)23-19-10-5-11-20(19)26-22(27-23)17-7-3-2-4-8-17/h2-4,7-8,12,14,18H,5-6,9-11,13,15-16H2,1H3
• InChIKey: RAZILNCJZVLVSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-N-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: N-methyl-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-N-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxamide
• 别名: N-methyl-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-N-(1,3-thiazol-2-ylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.07274
• LogD (pH = 7.4): 4.4575105
• Log P: 4.465516
• 摩尔折射率: 134.3244 cm^3
• 极化性: 47.166622 Å^3
• 极化表面积: 62.22 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: 0
• Log P: 3.83
• LOG S: -5.57
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5