3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-{[1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]methyl}propanamide

• ChemBase编号: 445367
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(n(c2c(n1)cccc2)C(C)C)CNC(=O)CCc1c(nc(nc1C)O)C
• Canonical SMILES: O=C(NCc1nc2c(n1C(C)C)cccc2)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C20H25N5O2/c1-12(2)25-17-8-6-5-7-16(17)24-18(25)11-21-19(26)10-9-15-13(3)22-20(27)23-14(15)4/h5-8,12H,9-11H2,1-4H3,(H,21,26)(H,22,23,27)
• InChIKey: ODCCPEJDHUBBKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-{[1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]methyl}propanamide
• IUPAC传统名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-[(1-isopropyl-1,3-benzodiazol-2-yl)methyl]propanamide
• 别名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-[(1-isopropyl-1H-benzimidazol-2-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.089193
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1827292
• LogD (pH = 7.4): 2.266513
• Log P: 2.2677038
• 摩尔折射率: 103.3739 cm^3
• 极化性: 40.601704 Å^3
• 极化表面积: 92.93 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: 2
• Log P: 0.8
• LOG S: -2.56
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 6