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

• ChemBase编号: 543620
• 分子式: C12H19N7
• 平均质量: 261.32616
• 单一同位素质量: 261.17019364
• SMILES: n1(c(nnc1)CCNc1nc(nc(c1)CN)C)CC
• Canonical SMILES: NCc1cc(NCCc2nncn2CC)nc(n1)C
• InChI: InChI=1S/C12H19N7/c1-3-19-8-15-18-12(19)4-5-14-11-6-10(7-13)16-9(2)17-11/h6,8H,3-5,7,13H2,1-2H3,(H,14,16,17)
• InChIKey: RHCKSUBMUZKTKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.3552034
• LogD (pH = 7.4): -1.6701996
• Log P: -0.5701463
• 摩尔折射率: 77.2605 cm^3
• 极化性: 27.555904 Å^3
• 极化表面积: 94.54 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: 5
• 质子供体: 2
• Log P: -0.6
• LOG S: -0.9
• 极化表面积: 94.54 Å^2
• 可自由旋转的化学键: 6