N-{[1-methyl-5-(trifluoromethyl)-1H-1,3-benzodiazol-2-yl]methyl}pyrimidin-4-amine

• ChemBase编号: 511530
• 分子式: C14H12F3N5
• 平均质量: 307.2737896
• 单一同位素质量: 307.10448007
• SMILES: n1c(n(c2c1cc(C(F)(F)F)cc2)C)CNc1ncncc1
• Canonical SMILES: Cn1c(CNc2ccncn2)nc2c1ccc(c2)C(F)(F)F
• InChI: InChI=1S/C14H12F3N5/c1-22-11-3-2-9(14(15,16)17)6-10(11)21-13(22)7-19-12-4-5-18-8-20-12/h2-6,8H,7H2,1H3,(H,18,19,20)
• InChIKey: HOTGCGRBYJCLHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.832535
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.032019
• LogD (pH = 7.4): 2.2980795
• Log P: 2.3023934
• 摩尔折射率: 76.9501 cm^3
• 极化性: 28.226141 Å^3
• 极化表面积: 55.63 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: 3
• 质子供体: 1
• Log P: 2.59
• LOG S: -2.92
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4