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

• ChemBase编号: 586720
• 分子式: C13H17F3N6
• 平均质量: 314.3094896
• 单一同位素质量: 314.14667923
• SMILES: c1(ncnn1C)C(Nc1nc(C(F)(F)F)ccn1)CC(C)C
• Canonical SMILES: CC(CC(c1ncnn1C)Nc1nccc(n1)C(F)(F)F)C
• InChI: InChI=1S/C13H17F3N6/c1-8(2)6-9(11-18-7-19-22(11)3)20-12-17-5-4-10(21-12)13(14,15)16/h4-5,7-9H,6H2,1-3H3,(H,17,20,21)
• InChIKey: WVKVQJABGWQPID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.4855385
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8261995
• LogD (pH = 7.4): 2.826841
• Log P: 2.8268528
• 摩尔折射率: 88.6484 cm^3
• 极化性: 27.395899 Å^3
• 极化表面积: 68.52 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: 1
• Log P: 1.86
• LOG S: -3.55
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6