6-ethyl-N4,5-dimethyl-N4-[(3-methylpyridin-4-yl)methyl]pyrimidine-2,4-diamine

• ChemBase编号: 549999
• 分子式: C15H21N5
• 平均质量: 271.36074
• 单一同位素质量: 271.1796957
• SMILES: c1(nc(nc(c1C)CC)N)N(Cc1c(cncc1)C)C
• Canonical SMILES: CCc1nc(N)nc(c1C)N(Cc1ccncc1C)C
• InChI: InChI=1S/C15H21N5/c1-5-13-11(3)14(19-15(16)18-13)20(4)9-12-6-7-17-8-10(12)2/h6-8H,5,9H2,1-4H3,(H2,16,18,19)
• InChIKey: JPCRKZWUFGZWMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N4,5-dimethyl-N4-[(3-methylpyridin-4-yl)methyl]pyrimidine-2,4-diamine
• IUPAC传统名: 6-ethyl-N4,5-dimethyl-N4-[(3-methylpyridin-4-yl)methyl]pyrimidine-2,4-diamine
• 别名: 6-ethyl-N~4~,5-dimethyl-N~4~-[(3-methylpyridin-4-yl)methyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.781488
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9735325
• LogD (pH = 7.4): 2.551202
• Log P: 2.9676464
• 摩尔折射率: 83.8673 cm^3
• 极化性: 30.32109 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: 3.0
• LOG S: -1.94
• 极化表面积: 67.93 Å^2
• 可自由旋转的化学键: 4