N4-methyl-6-(propan-2-yloxy)-N4-[2-(1H-pyrazol-4-yl)ethyl]pyrimidine-2,4-diamine

• ChemBase编号: 479606
• 分子式: C13H20N6O
• 平均质量: 276.3375
• 单一同位素质量: 276.16985929
• SMILES: n1c(cc(nc1N)OC(C)C)N(CCc1c[nH]nc1)C
• Canonical SMILES: CC(Oc1cc(nc(n1)N)N(CCc1c[nH]nc1)C)C
• InChI: InChI=1S/C13H20N6O/c1-9(2)20-12-6-11(17-13(14)18-12)19(3)5-4-10-7-15-16-8-10/h6-9H,4-5H2,1-3H3,(H,15,16)(H2,14,17,18)
• InChIKey: KPEZSQJQTSDJNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.453775
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.831488
• LogD (pH = 7.4): 2.0169494
• Log P: 2.1295846
• 摩尔折射率: 81.1099 cm^3
• 极化性: 28.888626 Å^3
• 极化表面积: 92.95 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: 2.34
• LOG S: -3.21
• 极化表面积: 92.95 Å^2
• 可自由旋转的化学键: 6