N-(1H-1,2,3,4-tetrazol-5-ylmethyl)-4-(trifluoromethyl)pyrimidin-2-amine

• ChemBase编号: 624439
• 分子式: C7H6F3N7
• 平均质量: 245.1646496
• 单一同位素质量: 245.06367789
• SMILES: n1nc([nH]n1)CNc1nc(C(F)(F)F)ccn1
• Canonical SMILES: FC(c1ccnc(n1)NCc1nnn[nH]1)(F)F
• InChI: InChI=1S/C7H6F3N7/c8-7(9,10)4-1-2-11-6(13-4)12-3-5-14-16-17-15-5/h1-2H,3H2,(H,11,12,13)(H,14,15,16,17)
• InChIKey: GRLNUTNDUJAKMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-1,2,3,4-tetrazol-5-ylmethyl)-4-(trifluoromethyl)pyrimidin-2-amine
• IUPAC传统名: N-(1H-1,2,3,4-tetrazol-5-ylmethyl)-4-(trifluoromethyl)pyrimidin-2-amine
• 别名: N-(1H-tetrazol-5-ylmethyl)-4-(trifluoromethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 4.116059
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.68305147
• LogD (pH = 7.4): -1.0844615
• Log P: 0.3279605
• 摩尔折射率: 54.664 cm^3
• 极化性: 17.777258 Å^3
• 极化表面积: 92.27 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: 5
• 质子供体: 2
• Log P: -0.2
• LOG S: -1.64
• 极化表面积: 92.27 Å^2
• 可自由旋转的化学键: 4