3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-[(1-methyl-1H-imidazol-2-yl)(phenyl)methyl]propanamide

• ChemBase编号: 842078
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(C(NC(=O)CCc2c(nc(nc2C)O)C)c2ccccc2)n(ccn1)C
• Canonical SMILES: O=C(NC(c1nccn1C)c1ccccc1)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C20H23N5O2/c1-13-16(14(2)23-20(27)22-13)9-10-17(26)24-18(15-7-5-4-6-8-15)19-21-11-12-25(19)3/h4-8,11-12,18H,9-10H2,1-3H3,(H,24,26)(H,22,23,27)
• InChIKey: VXGSESWKPRTIGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-[(1-methyl-1H-imidazol-2-yl)(phenyl)methyl]propanamide
• IUPAC传统名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-[(1-methylimidazol-2-yl)(phenyl)methyl]propanamide
• 别名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-[(1-methyl-1H-imidazol-2-yl)(phenyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 12.074939
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5745445
• LogD (pH = 7.4): 2.0141892
• Log P: 2.026022
• 摩尔折射率: 102.6087 cm^3
• 极化性: 39.01525 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: -0.2
• LOG S: -3.0
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 6