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

• ChemBase编号: 424086
• 分子式: C14H22N6
• 平均质量: 274.36468
• 单一同位素质量: 274.19059473
• SMILES: n1c(cc(nc1N)C(C)C)N(CCc1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)CCN(c1cc(nc(n1)N)C(C)C)C
• InChI: InChI=1S/C14H22N6/c1-10(2)12-7-13(18-14(15)17-12)19(3)6-5-11-8-16-20(4)9-11/h7-10H,5-6H2,1-4H3,(H2,15,17,18)
• InChIKey: ULDJEHIQCDFEHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.976978
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6578626
• LogD (pH = 7.4): 1.9354254
• Log P: 2.4179835
• 摩尔折射率: 94.1747 cm^3
• 极化性: 29.871593 Å^3
• 极化表面积: 72.86 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: 3
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.19
• 极化表面积: 72.86 Å^2
• 可自由旋转的化学键: 5