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

• ChemBase编号: 331612
• 分子式: C25H28N6O
• 平均质量: 428.52942
• 单一同位素质量: 428.23245955
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CC(C(=O)N(Cc2ncncc2)C)CCC1
• Canonical SMILES: CN(C(=O)C1CCCN(C1)c1nc(nc2c1CCC2)c1ccccc1)Cc1ccncn1
• InChI: InChI=1S/C25H28N6O/c1-30(16-20-12-13-26-17-27-20)25(32)19-9-6-14-31(15-19)24-21-10-5-11-22(21)28-23(29-24)18-7-3-2-4-8-18/h2-4,7-8,12-13,17,19H,5-6,9-11,14-16H2,1H3
• InChIKey: UTKQJSUZNJSWGF-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-(pyrimidin-4-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: N-methyl-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-N-(pyrimidin-4-ylmethyl)piperidine-3-carboxamide
• 别名: N-methyl-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-N-(4-pyrimidinylmethyl)-3-piperidinecarboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 3.03
• LOG S: -4.94
• 极化表面积: 75.11 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.4679158
• LogD (pH = 7.4): 3.8523366
• Log P: 3.860338
• 摩尔折射率: 135.9311 cm^3
• 极化性: 47.60175 Å^3
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 5