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

• ChemBase编号: 553381
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: n1c([nH]c2c1c(ccc2)C)CNC(=O)CCc1c(nc(nc1C)O)C
• Canonical SMILES: O=C(NCc1nc2c([nH]1)cccc2C)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C18H21N5O2/c1-10-5-4-6-14-17(10)23-15(22-14)9-19-16(24)8-7-13-11(2)20-18(25)21-12(13)3/h4-6H,7-9H2,1-3H3,(H,19,24)(H,22,23)(H,20,21,25)
• InChIKey: WYKXJVDDNIBJOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.95199
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.5526823
• LogD (pH = 7.4): 1.7801201
• Log P: 1.7840661
• 摩尔折射率: 94.351 cm^3
• 极化性: 36.922066 Å^3
• 极化表面积: 103.79 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: 3
• Log P: -0.14
• LOG S: -2.87
• 极化表面积: 103.79 Å^2
• 可自由旋转的化学键: 5