N-[(6-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-4-(trifluoromethyl)pyrimidin-2-amine

• ChemBase编号: 577669
• 分子式: C14H12F3N5O
• 平均质量: 323.2731896
• 单一同位素质量: 323.09939469
• SMILES: n1c([nH]c2c1ccc(c2)OC)CNc1nc(C(F)(F)F)ccn1
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CNc1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C14H12F3N5O/c1-23-8-2-3-9-10(6-8)21-12(20-9)7-19-13-18-5-4-11(22-13)14(15,16)17/h2-6H,7H2,1H3,(H,20,21)(H,18,19,22)
• InChIKey: TWPZYVUEVWYNKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.40937
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.174738
• LogD (pH = 7.4): 2.3875859
• Log P: 2.3912249
• 摩尔折射率: 77.7771 cm^3
• 极化性: 29.046965 Å^3
• 极化表面积: 75.72 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: 4
• 质子供体: 2
• Log P: 2.59
• LOG S: -3.37
• 极化表面积: 75.72 Å^2
• 可自由旋转的化学键: 5