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

• ChemBase编号: 455228
• 分子式: C27H31N5O
• 平均质量: 441.56794
• 单一同位素质量: 441.25286064
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CC(C(=O)N(Cc2ncccc2C)C)CCC1
• Canonical SMILES: CN(C(=O)C1CCCN(C1)c1nc(nc2c1CCC2)c1ccccc1)Cc1ncccc1C
• InChI: InChI=1S/C27H31N5O/c1-19-9-7-15-28-24(19)18-31(2)27(33)21-12-8-16-32(17-21)26-22-13-6-14-23(22)29-25(30-26)20-10-4-3-5-11-20/h3-5,7,9-11,15,21H,6,8,12-14,16-18H2,1-2H3
• InChIKey: LUAZQHLGCBXERU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.6899395
• LogD (pH = 7.4): 5.131324
• Log P: 5.1401052
• 摩尔折射率: 142.1511 cm^3
• 极化性: 50.26769 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.44
• LOG S: -5.98
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5