N4-ethyl-N2-[(5-methylpyrazin-2-yl)methyl]pyrimidine-2,4-diamine

• ChemBase编号: 679236
• 分子式: C12H16N6
• 平均质量: 244.29564
• 单一同位素质量: 244.14364454
• SMILES: n1c(nccc1NCC)NCc1ncc(nc1)C
• Canonical SMILES: CCNc1ccnc(n1)NCc1cnc(cn1)C
• InChI: InChI=1S/C12H16N6/c1-3-13-11-4-5-14-12(18-11)17-8-10-7-15-9(2)6-16-10/h4-7H,3,8H2,1-2H3,(H2,13,14,17,18)
• InChIKey: MCXSYQLHGWEGHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-ethyl-N2-[(5-methylpyrazin-2-yl)methyl]pyrimidine-2,4-diamine
• IUPAC传统名: N4-ethyl-N2-[(5-methylpyrazin-2-yl)methyl]pyrimidine-2,4-diamine
• 别名: N~4~-ethyl-N~2~-[(5-methylpyrazin-2-yl)methyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 14.081874
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1433642
• LogD (pH = 7.4): -0.06707626
• Log P: 0.12731354
• 摩尔折射率: 72.4861 cm^3
• 极化性: 25.909002 Å^3
• 极化表面积: 75.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.33
• LOG S: -2.12
• 极化表面积: 75.62 Å^2
• 可自由旋转的化学键: 5