N-{[1-(dimethylamino)cycloheptyl]methyl}-4-hydroxy-2-phenylpyrimidine-5-carboxamide

• ChemBase编号: 749366
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1c(c(C(=O)NCC2(N(C)C)CCCCCC2)cnc1c1ccccc1)O
• Canonical SMILES: CN(C1(CCCCCC1)CNC(=O)c1cnc(nc1O)c1ccccc1)C
• InChI: InChI=1S/C21H28N4O2/c1-25(2)21(12-8-3-4-9-13-21)15-23-19(26)17-14-22-18(24-20(17)27)16-10-6-5-7-11-16/h5-7,10-11,14H,3-4,8-9,12-13,15H2,1-2H3,(H,23,26)(H,22,24,27)
• InChIKey: JMFMHPNJBRNARR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(dimethylamino)cycloheptyl]methyl}-4-hydroxy-2-phenylpyrimidine-5-carboxamide
• IUPAC传统名: N-{[1-(dimethylamino)cycloheptyl]methyl}-4-hydroxy-2-phenylpyrimidine-5-carboxamide
• 别名: N-{[1-(dimethylamino)cycloheptyl]methyl}-4-hydroxy-2-phenylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.817059
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8265102
• LogD (pH = 7.4): 2.1702402
• Log P: 4.132461
• 摩尔折射率: 117.9268 cm^3
• 极化性: 41.473866 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.71
• LOG S: -5.05
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5