N4,6-dimethyl-N4-[(3-methylpyridin-4-yl)methyl]pyrimidine-2,4-diamine

• ChemBase编号: 404293
• 分子式: C13H17N5
• 平均质量: 243.30758
• 单一同位素质量: 243.14839557
• SMILES: n1c(cc(nc1N)C)N(Cc1c(cncc1)C)C
• Canonical SMILES: Cc1cc(nc(n1)N)N(Cc1ccncc1C)C
• InChI: InChI=1S/C13H17N5/c1-9-7-15-5-4-11(9)8-18(3)12-6-10(2)16-13(14)17-12/h4-7H,8H2,1-3H3,(H2,14,16,17)
• InChIKey: NUUXWUDMEQZUST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4,6-dimethyl-N4-[(3-methylpyridin-4-yl)methyl]pyrimidine-2,4-diamine
• IUPAC传统名: N4,6-dimethyl-N4-[(3-methylpyridin-4-yl)methyl]pyrimidine-2,4-diamine
• 别名: N~4~,6-dimethyl-N~4~-[(3-methylpyridin-4-yl)methyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.020826
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.36224863
• LogD (pH = 7.4): 1.0490713
• Log P: 1.7536892
• 摩尔折射率: 74.1992 cm^3
• 极化性: 26.71532 Å^3
• 极化表面积: 67.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.01
• LOG S: -0.85
• 极化表面积: 67.93 Å^2
• 可自由旋转的化学键: 3