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

• ChemBase编号: 701261
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CC(C(=O)N(C(C)C)C)CCC1
• Canonical SMILES: CC(N(C(=O)C1CCCN(C1)c1nc(nc2c1CCC2)c1ccccc1)C)C
• InChI: InChI=1S/C23H30N4O/c1-16(2)26(3)23(28)18-11-8-14-27(15-18)22-19-12-7-13-20(19)24-21(25-22)17-9-5-4-6-10-17/h4-6,9-10,16,18H,7-8,11-15H2,1-3H3
• InChIKey: IISAOTNNJOVIRC-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-(propan-2-yl)piperidine-3-carboxamide
• IUPAC传统名: N-isopropyl-N-methyl-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-3-carboxamide
• 别名: N-isopropyl-N-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.357004
• LogD (pH = 7.4): 4.741391
• Log P: 4.7493925
• 摩尔折射率: 124.3438 cm^3
• 极化性: 43.491077 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.6
• LOG S: -5.43
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3