N-ethyl-N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide

• ChemBase编号: 520430
• 分子式: C17H18FN5O2
• 平均质量: 343.3555232
• 单一同位素质量: 343.14445306
• SMILES: c1(C(=O)N(CCc2nc3c([nH]2)ccc(c3)F)CC)c(nc(nc1)C)O
• Canonical SMILES: CCN(C(=O)c1cnc(nc1O)C)CCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C17H18FN5O2/c1-3-23(17(25)12-9-19-10(2)20-16(12)24)7-6-15-21-13-5-4-11(18)8-14(13)22-15/h4-5,8-9H,3,6-7H2,1-2H3,(H,21,22)(H,19,20,24)
• InChIKey: ZWALTYGUGBXNKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.893594
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4755855
• LogD (pH = 7.4): 2.7026584
• Log P: 2.7067397
• 摩尔折射率: 91.0274 cm^3
• 极化性: 34.713947 Å^3
• 极化表面积: 95.0 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: 0.98
• LOG S: -2.54
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 5