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

• ChemBase编号: 746605
• 分子式: C12H18N6
• 平均质量: 246.31152
• 单一同位素质量: 246.15929461
• SMILES: n1c(c(c(nc1N)CC)C)NCc1nc[nH]c1C
• Canonical SMILES: CCc1nc(N)nc(c1C)NCc1nc[nH]c1C
• InChI: InChI=1S/C12H18N6/c1-4-9-7(2)11(18-12(13)17-9)14-5-10-8(3)15-6-16-10/h6H,4-5H2,1-3H3,(H,15,16)(H3,13,14,17,18)
• InChIKey: UQZHGVFNCREWJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-5-methyl-N4-[(5-methyl-1H-imidazol-4-yl)methyl]pyrimidine-2,4-diamine
• IUPAC传统名: 6-ethyl-5-methyl-N4-[(5-methyl-1H-imidazol-4-yl)methyl]pyrimidine-2,4-diamine
• 别名: 6-ethyl-5-methyl-N~4~-[(5-methyl-1H-imidazol-4-yl)methyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 13.319805
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.4145732
• LogD (pH = 7.4): 0.65574014
• Log P: 1.1991949
• 摩尔折射率: 74.3305 cm^3
• 极化性: 26.20367 Å^3
• 极化表面积: 92.51 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: 3
• Log P: 1.72
• LOG S: -1.95
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 4