6-methyl-N-[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-2-propylpyrimidin-4-amine

• ChemBase编号: 511456
• 分子式: C13H20N6
• 平均质量: 260.3381
• 单一同位素质量: 260.17494467
• SMILES: n1(c(nnc1)CCNc1nc(nc(c1)C)CCC)C
• Canonical SMILES: CCCc1nc(NCCc2nncn2C)cc(n1)C
• InChI: InChI=1S/C13H20N6/c1-4-5-11-16-10(2)8-12(17-11)14-7-6-13-18-15-9-19(13)3/h8-9H,4-7H2,1-3H3,(H,14,16,17)
• InChIKey: LDYYCFDLPCFCOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-2-propylpyrimidin-4-amine
• IUPAC传统名: 6-methyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-propylpyrimidin-4-amine
• 别名: 6-methyl-N-[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-2-propylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.32301962
• LogD (pH = 7.4): 0.93589586
• Log P: 1.0587718
• 摩尔折射率: 78.3801 cm^3
• 极化性: 27.790337 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: 1.05
• LOG S: -2.0
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6