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

• ChemBase编号: 671387
• 分子式: C26H32N6O
• 平均质量: 444.57188
• 单一同位素质量: 444.26375967
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)N(CCc2cn(nc2)C)C)CC1
• Canonical SMILES: O=C(N(CCc1cnn(c1)C)C)C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C26H32N6O/c1-30(14-11-19-17-27-31(2)18-19)26(33)21-12-15-32(16-13-21)25-22-9-6-10-23(22)28-24(29-25)20-7-4-3-5-8-20/h3-5,7-8,17-18,21H,6,9-16H2,1-2H3
• InChIKey: WHNJWFLNAAJVTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-4-carboxamide
• IUPAC传统名: N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-4-carboxamide
• 别名: N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-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): 3.7902367
• LogD (pH = 7.4): 4.1779275
• Log P: 4.186042
• 摩尔折射率: 153.6014 cm^3
• 极化性: 49.803646 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.75
• LOG S: -6.71
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6