N4-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-6-(propan-2-yl)pyrimidine-2,4-diamine

• ChemBase编号: 560281
• 分子式: C15H22N6
• 平均质量: 286.37538
• 单一同位素质量: 286.19059473
• SMILES: n1c(nc(cc1NCCc1nc(cc(n1)C)C)C(C)C)N
• Canonical SMILES: Cc1cc(C)nc(n1)CCNc1cc(nc(n1)N)C(C)C
• InChI: InChI=1S/C15H22N6/c1-9(2)12-8-14(21-15(16)20-12)17-6-5-13-18-10(3)7-11(4)19-13/h7-9H,5-6H2,1-4H3,(H3,16,17,20,21)
• InChIKey: YLFBFHRLMRJYAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-6-(propan-2-yl)pyrimidine-2,4-diamine
• IUPAC传统名: N4-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-6-isopropylpyrimidine-2,4-diamine
• 别名: N~4~-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-6-isopropylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.99818
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.49760613
• LogD (pH = 7.4): 1.7318307
• Log P: 2.2732477
• 摩尔折射率: 86.3389 cm^3
• 极化性: 31.199697 Å^3
• 极化表面积: 89.61 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: 2
• Log P: 2.65
• LOG S: -3.17
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 5