N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-methylpropanamide

• ChemBase编号: 858958
• 分子式: C19H22FN5O2
• 平均质量: 371.4086832
• 单一同位素质量: 371.17575319
• SMILES: n1c([nH]c2c1cc(cc2)F)CCN(C(=O)CCc1c(nc(nc1C)O)C)C
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)CCN(C(=O)CCc1c(C)nc(nc1C)O)C
• InChI: InChI=1S/C19H22FN5O2/c1-11-14(12(2)22-19(27)21-11)5-7-18(26)25(3)9-8-17-23-15-6-4-13(20)10-16(15)24-17/h4,6,10H,5,7-9H2,1-3H3,(H,23,24)(H,21,22,27)
• InChIKey: AQKQEVRBOGFKJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.868171
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.643977
• LogD (pH = 7.4): 1.870117
• Log P: 1.8740354
• 摩尔折射率: 99.1223 cm^3
• 极化性: 38.516674 Å^3
• 极化表面积: 95.0 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: 1.87
• LOG S: -3.51
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 6