5-ethyl-N4-methyl-N4-[(2-methylpyridin-4-yl)methyl]pyrimidine-2,4-diamine

• ChemBase编号: 759768
• 分子式: C14H19N5
• 平均质量: 257.33416
• 单一同位素质量: 257.16404563
• SMILES: n1c(N(Cc2cc(ncc2)C)C)c(cnc1N)CC
• Canonical SMILES: CCc1cnc(nc1N(Cc1ccnc(c1)C)C)N
• InChI: InChI=1S/C14H19N5/c1-4-12-8-17-14(15)18-13(12)19(3)9-11-5-6-16-10(2)7-11/h5-8H,4,9H2,1-3H3,(H2,15,17,18)
• InChIKey: DPSUETHETXWCBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N4-methyl-N4-[(2-methylpyridin-4-yl)methyl]pyrimidine-2,4-diamine
• IUPAC传统名: 5-ethyl-N4-methyl-N4-[(2-methylpyridin-4-yl)methyl]pyrimidine-2,4-diamine
• 别名: 5-ethyl-N~4~-methyl-N~4~-[(2-methylpyridin-4-yl)methyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.56102
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5811541
• LogD (pH = 7.4): 2.03901
• Log P: 2.198258
• 摩尔折射率: 78.8002 cm^3
• 极化性: 28.557272 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: 2.54
• LOG S: -1.37
• 极化表面积: 67.93 Å^2
• 可自由旋转的化学键: 4