N4-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-6-(propan-2-yl)pyrimidine-2,4-diamine

• ChemBase编号: 672140
• 分子式: C12H19N7
• 平均质量: 261.32616
• 单一同位素质量: 261.17019364
• SMILES: c1(nc([nH]n1)C)C(Nc1nc(nc(c1)C(C)C)N)C
• Canonical SMILES: Nc1nc(cc(n1)C(C)C)NC(c1n[nH]c(n1)C)C
• InChI: InChI=1S/C12H19N7/c1-6(2)9-5-10(17-12(13)16-9)14-7(3)11-15-8(4)18-19-11/h5-7H,1-4H3,(H,15,18,19)(H3,13,14,16,17)
• InChIKey: ASKUIHLLPXBSSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-6-(propan-2-yl)pyrimidine-2,4-diamine
• IUPAC传统名: 6-isopropyl-N4-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]pyrimidine-2,4-diamine
• 别名: 6-isopropyl-N~4~-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 9.048529
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.26974145
• LogD (pH = 7.4): 1.5156395
• Log P: 1.7879701
• 摩尔折射率: 77.5883 cm^3
• 极化性: 27.246914 Å^3
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.35
• LOG S: -1.6
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 4