2,4-dimethyl-N-{[1-methyl-5-(trifluoromethyl)-1H-1,3-benzodiazol-2-yl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 357204
• 分子式: C17H16F3N5O
• 平均质量: 363.3370496
• 单一同位素质量: 363.13069482
• SMILES: n1c(n(c2c1cc(C(F)(F)F)cc2)C)CNC(=O)c1c(nc(nc1)C)C
• Canonical SMILES: Cc1ncc(c(n1)C)C(=O)NCc1nc2c(n1C)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C17H16F3N5O/c1-9-12(7-21-10(2)23-9)16(26)22-8-15-24-13-6-11(17(18,19)20)4-5-14(13)25(15)3/h4-7H,8H2,1-3H3,(H,22,26)
• InChIKey: UKQNTEBSHMLXFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-N-{[1-methyl-5-(trifluoromethyl)-1H-1,3-benzodiazol-2-yl]methyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2,4-dimethyl-N-{[1-methyl-5-(trifluoromethyl)-1,3-benzodiazol-2-yl]methyl}pyrimidine-5-carboxamide
• 别名: 2,4-dimethyl-N-{[1-methyl-5-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl}pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.502282
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.040256
• LogD (pH = 7.4): 2.100503
• Log P: 2.1013317
• 摩尔折射率: 89.6338 cm^3
• 极化性: 33.494007 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.84
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 3