[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]({2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl})amine

• ChemBase编号: 564933
• 分子式: C18H20F3N5
• 平均质量: 363.3801096
• 单一同位素质量: 363.16708033
• SMILES: n1c2c([nH]c1CNCCc1nc(C(F)(F)F)cc(n1)C)c(c(cc2)C)C
• Canonical SMILES: Cc1nc(CCNCc2[nH]c3c(n2)ccc(c3C)C)nc(c1)C(F)(F)F
• InChI: InChI=1S/C18H20F3N5/c1-10-4-5-13-17(12(10)3)26-16(24-13)9-22-7-6-15-23-11(2)8-14(25-15)18(19,20)21/h4-5,8,22H,6-7,9H2,1-3H3,(H,24,26)
• InChIKey: CYPIUIVKKHXTTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]({2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl})amine
• IUPAC传统名: [(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)methyl]({2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl})amine
• 别名: N-[(6,7-dimethyl-1H-benzimidazol-2-yl)methyl]-2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethanamine

理论计算性质

JChem

• Acid pKa: 12.07938
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.552474
• LogD (pH = 7.4): 3.2826347
• Log P: 3.9124005
• 摩尔折射率: 93.3061 cm^3
• 极化性: 35.681087 Å^3
• 极化表面积: 66.49 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: 4
• 质子供体: 2
• Log P: 2.97
• LOG S: -3.38
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 5