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

• ChemBase编号: 779214
• 分子式: C14H23N7
• 平均质量: 289.37932
• 单一同位素质量: 289.20149377
• SMILES: c1(ncnn1C)C(Nc1nc(ncc1CC)N)CC(C)C
• Canonical SMILES: CCc1cnc(nc1NC(c1ncnn1C)CC(C)C)N
• InChI: InChI=1S/C14H23N7/c1-5-10-7-16-14(15)20-12(10)19-11(6-9(2)3)13-17-8-18-21(13)4/h7-9,11H,5-6H2,1-4H3,(H3,15,16,19,20)
• InChIKey: KZUJJSPQGWXOOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.676842
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.054758
• LogD (pH = 7.4): 2.1250496
• Log P: 2.2866757
• 摩尔折射率: 97.7028 cm^3
• 极化性: 30.91879 Å^3
• 极化表面积: 94.54 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: 4
• 质子供体: 2
• Log P: 2.28
• LOG S: -2.65
• 极化表面积: 94.54 Å^2
• 可自由旋转的化学键: 6