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

• ChemBase编号: 479413
• 分子式: C14H22N6
• 平均质量: 274.36468
• 单一同位素质量: 274.19059473
• SMILES: n1c(c(c(nc1N)C)CCCC)NCc1n(ccn1)C
• Canonical SMILES: CCCCc1c(NCc2nccn2C)nc(nc1C)N
• InChI: InChI=1S/C14H22N6/c1-4-5-6-11-10(2)18-14(15)19-13(11)17-9-12-16-7-8-20(12)3/h7-8H,4-6,9H2,1-3H3,(H3,15,17,18,19)
• InChIKey: NWLKOGDHTLOSBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.44176
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4652853
• LogD (pH = 7.4): 1.3010753
• Log P: 1.8481743
• 摩尔折射率: 83.1028 cm^3
• 极化性: 29.87732 Å^3
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.52
• LOG S: -2.99
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 6