N-methyl-5-[3-(pyridin-4-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]pyrimidin-2-amine

• ChemBase编号: 818662
• 分子式: C14H12F3N7
• 平均质量: 335.2871896
• 单一同位素质量: 335.11062808
• SMILES: n1c(n(nc1c1ccncc1)CC(F)(F)F)c1cnc(nc1)NC
• Canonical SMILES: CNc1ncc(cn1)c1nc(nn1CC(F)(F)F)c1ccncc1
• InChI: InChI=1S/C14H12F3N7/c1-18-13-20-6-10(7-21-13)12-22-11(9-2-4-19-5-3-9)23-24(12)8-14(15,16)17/h2-7H,8H2,1H3,(H,18,20,21)
• InChIKey: WCRBEEAYCDQJSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-[3-(pyridin-4-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]pyrimidin-2-amine
• IUPAC传统名: N-methyl-5-[5-(pyridin-4-yl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]pyrimidin-2-amine
• 别名: N-methyl-5-[3-pyridin-4-yl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.08284
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0019743
• LogD (pH = 7.4): 2.0033088
• Log P: 2.0033257
• 摩尔折射率: 114.7455 cm^3
• 极化性: 29.992392 Å^3
• 极化表面积: 81.41 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: 5
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.4
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 5