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

• ChemBase编号: 397245
• 分子式: C24H28N6O
• 平均质量: 416.51872
• 单一同位素质量: 416.23245955
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)NCc2cn(nc2)C)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1)NCc1cnn(c1)C
• InChI: InChI=1S/C24H28N6O/c1-29-16-17(15-26-29)14-25-24(31)19-10-12-30(13-11-19)23-20-8-5-9-21(20)27-22(28-23)18-6-3-2-4-7-18/h2-4,6-7,15-16,19H,5,8-14H2,1H3,(H,25,31)
• InChIKey: JXBWXQYJSLVCBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 2.64
• LOG S: -6.79
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5

JChem

• LogD (pH = 5.5): 3.280354
• LogD (pH = 7.4): 3.668041
• Log P: 3.676155
• 摩尔折射率: 143.9497 cm^3
• 极化性: 46.116905 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.178028
• 质子受体: 5
• 质子供体: 1