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

• ChemBase编号: 743956
• 分子式: C14H22N6
• 平均质量: 274.36468
• 单一同位素质量: 274.19059473
• SMILES: n1c(c(c(nc1N)CC)C)NCc1n(ccn1)CCC
• Canonical SMILES: CCCn1ccnc1CNc1nc(N)nc(c1C)CC
• InChI: InChI=1S/C14H22N6/c1-4-7-20-8-6-16-12(20)9-17-13-10(3)11(5-2)18-14(15)19-13/h6,8H,4-5,7,9H2,1-3H3,(H3,15,17,18,19)
• InChIKey: ZISPCSFUYTXTKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.52455
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.16311163
• LogD (pH = 7.4): 1.6283883
• Log P: 2.0943346
• 摩尔折射率: 83.1993 cm^3
• 极化性: 29.877401 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