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

• ChemBase编号: 736484
• 分子式: C12H19N7
• 平均质量: 261.32616
• 单一同位素质量: 261.17019364
• SMILES: n1c(nc(cc1NCCc1nnc([nH]1)C)C(C)C)N
• Canonical SMILES: Nc1nc(NCCc2nnc([nH]2)C)cc(n1)C(C)C
• InChI: InChI=1S/C12H19N7/c1-7(2)9-6-11(17-12(13)16-9)14-5-4-10-15-8(3)18-19-10/h6-7H,4-5H2,1-3H3,(H,15,18,19)(H3,13,14,16,17)
• InChIKey: RMGCXDZXULPMFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.42714
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.3710198
• LogD (pH = 7.4): -0.124850675
• Log P: 0.42051882
• 摩尔折射率: 77.9196 cm^3
• 极化性: 27.183355 Å^3
• 极化表面积: 105.4 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: 4
• 质子供体: 3
• Log P: 1.3
• LOG S: -1.92
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 5