N4-ethyl-N2-methyl-N2-[(4-methyl-1H-imidazol-2-yl)methyl]pyrimidine-2,4-diamine

• ChemBase编号: 679713
• 分子式: C12H18N6
• 平均质量: 246.31152
• 单一同位素质量: 246.15929461
• SMILES: n1c(N(Cc2nc(c[nH]2)C)C)nccc1NCC
• Canonical SMILES: CCNc1ccnc(n1)N(Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C12H18N6/c1-4-13-10-5-6-14-12(17-10)18(3)8-11-15-7-9(2)16-11/h5-7H,4,8H2,1-3H3,(H,15,16)(H,13,14,17)
• InChIKey: IVJPRWYVTZMENG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-ethyl-N2-methyl-N2-[(4-methyl-1H-imidazol-2-yl)methyl]pyrimidine-2,4-diamine
• IUPAC传统名: N4-ethyl-N2-methyl-N2-[(4-methyl-1H-imidazol-2-yl)methyl]pyrimidine-2,4-diamine
• 别名: N~4~-ethyl-N~2~-methyl-N~2~-[(4-methyl-1H-imidazol-2-yl)methyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 13.999355
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.72596616
• LogD (pH = 7.4): 0.91233426
• Log P: 1.0711486
• 摩尔折射率: 73.8387 cm^3
• 极化性: 26.357788 Å^3
• 极化表面积: 69.73 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: 3
• 质子供体: 2
• Log P: 1.8
• LOG S: -2.53
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 5