N2,N2-diethyl-6-(5-methylpyridin-3-yl)pyrimidine-2,4-diamine

• ChemBase编号: 862558
• 分子式: C14H19N5
• 平均质量: 257.33416
• 单一同位素质量: 257.16404563
• SMILES: c1(nc(cc(n1)c1cc(cnc1)C)N)N(CC)CC
• Canonical SMILES: CCN(c1nc(N)cc(n1)c1cncc(c1)C)CC
• InChI: InChI=1S/C14H19N5/c1-4-19(5-2)14-17-12(7-13(15)18-14)11-6-10(3)8-16-9-11/h6-9H,4-5H2,1-3H3,(H2,15,17,18)
• InChIKey: VWGLKPJYKWSCOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N2-diethyl-6-(5-methylpyridin-3-yl)pyrimidine-2,4-diamine
• IUPAC传统名: N2,N2-diethyl-6-(5-methylpyridin-3-yl)pyrimidine-2,4-diamine
• 别名: N~2~,N~2~-diethyl-6-(5-methylpyridin-3-yl)pyrimidine-2,4-diamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7747004
• LogD (pH = 7.4): 2.609502
• Log P: 2.6445374
• 摩尔折射率: 79.2565 cm^3
• 极化性: 30.01408 Å^3
• 极化表面积: 67.93 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: 3
• 质子供体: 1
• Log P: 3.01
• LOG S: -3.65
• 极化表面积: 67.93 Å^2
• 可自由旋转的化学键: 4