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

• ChemBase编号: 581341
• 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)c(cnc1N)CC
• Canonical SMILES: CCc1cnc(nc1N(Cc1[nH]cc(n1)C)C)N
• InChI: InChI=1S/C12H18N6/c1-4-9-6-15-12(13)17-11(9)18(3)7-10-14-5-8(2)16-10/h5-6H,4,7H2,1-3H3,(H,14,16)(H2,13,15,17)
• InChIKey: IUIGDEMEYDLFPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N4-methyl-N4-[(4-methyl-1H-imidazol-2-yl)methyl]pyrimidine-2,4-diamine
• IUPAC传统名: 5-ethyl-N4-methyl-N4-[(4-methyl-1H-imidazol-2-yl)methyl]pyrimidine-2,4-diamine
• 别名: 5-ethyl-N~4~-methyl-N~4~-[(4-methyl-1H-imidazol-2-yl)methyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 14.000491
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.43645835
• LogD (pH = 7.4): 1.2087321
• Log P: 1.3706267
• 摩尔折射率: 73.2389 cm^3
• 极化性: 26.281893 Å^3
• 极化表面积: 83.72 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: 2
• Log P: 1.26
• LOG S: -1.95
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 4