5-ethyl-N4-methyl-N4-[3-(1-methyl-1H-imidazol-2-yl)propyl]pyrimidine-2,4-diamine

• ChemBase编号: 733466
• 分子式: C14H22N6
• 平均质量: 274.36468
• 单一同位素质量: 274.19059473
• SMILES: n1c(c(cnc1N)CC)N(CCCc1n(ccn1)C)C
• Canonical SMILES: CCc1cnc(nc1N(CCCc1nccn1C)C)N
• InChI: InChI=1S/C14H22N6/c1-4-11-10-17-14(15)18-13(11)20(3)8-5-6-12-16-7-9-19(12)2/h7,9-10H,4-6,8H2,1-3H3,(H2,15,17,18)
• InChIKey: WFFKOKRSJSJUEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N4-methyl-N4-[3-(1-methyl-1H-imidazol-2-yl)propyl]pyrimidine-2,4-diamine
• IUPAC传统名: 5-ethyl-N4-methyl-N4-[3-(1-methylimidazol-2-yl)propyl]pyrimidine-2,4-diamine
• 别名: 5-ethyl-N~4~-methyl-N~4~-[3-(1-methyl-1H-imidazol-2-yl)propyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.567163
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.23664503
• LogD (pH = 7.4): 1.6320027
• Log P: 1.9886066
• 摩尔折射率: 82.9985 cm^3
• 极化性: 29.879799 Å^3
• 极化表面积: 72.86 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: 1
• Log P: 1.67
• LOG S: -3.25
• 极化表面积: 72.86 Å^2
• 可自由旋转的化学键: 6