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

• ChemBase编号: 450533
• 分子式: C14H22N6
• 平均质量: 274.36468
• 单一同位素质量: 274.19059473
• SMILES: c1(nc(nc(c1C)CC)N)NC(c1nc(c[nH]1)C)CC
• Canonical SMILES: CCC(c1[nH]cc(n1)C)Nc1nc(N)nc(c1C)CC
• InChI: InChI=1S/C14H22N6/c1-5-10-9(4)12(20-14(15)19-10)18-11(6-2)13-16-7-8(3)17-13/h7,11H,5-6H2,1-4H3,(H,16,17)(H3,15,18,19,20)
• InChIKey: MFSRIPVBQFZMFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.927252
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.0771412
• LogD (pH = 7.4): 1.7638005
• Log P: 2.213985
• 摩尔折射率: 82.6394 cm^3
• 极化性: 29.882164 Å^3
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.56
• LOG S: -2.93
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 5