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

• ChemBase编号: 753768
• 分子式: C15H13ClF3N5
• 平均质量: 355.7454296
• 单一同位素质量: 355.08115778
• SMILES: n1c(C(F)(F)F)nccc1N(CCc1nc2c([nH]1)ccc(c2)Cl)C
• Canonical SMILES: Clc1ccc2c(c1)nc([nH]2)CCN(c1ccnc(n1)C(F)(F)F)C
• InChI: InChI=1S/C15H13ClF3N5/c1-24(13-4-6-20-14(23-13)15(17,18)19)7-5-12-21-10-3-2-9(16)8-11(10)22-12/h2-4,6,8H,5,7H2,1H3,(H,21,22)
• InChIKey: MTHQBSKTIYRJFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.331563
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9510658
• LogD (pH = 7.4): 4.4105654
• Log P: 4.4218907
• 摩尔折射率: 85.4533 cm^3
• 极化性: 32.01021 Å^3
• 极化表面积: 57.7 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: 3
• 质子供体: 1
• Log P: 2.63
• LOG S: -4.5
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5