N4,N4,5-trimethyl-N2-[(1-propyl-1H-pyrazol-4-yl)methyl]pyrimidine-2,4-diamine

• ChemBase编号: 417928
• 分子式: C14H22N6
• 平均质量: 274.36468
• 单一同位素质量: 274.19059473
• SMILES: n1c(c(cnc1NCc1cn(nc1)CCC)C)N(C)C
• Canonical SMILES: CCCn1ncc(c1)CNc1ncc(c(n1)N(C)C)C
• InChI: InChI=1S/C14H22N6/c1-5-6-20-10-12(9-17-20)8-16-14-15-7-11(2)13(18-14)19(3)4/h7,9-10H,5-6,8H2,1-4H3,(H,15,16,18)
• InChIKey: NGIDLSKPNNSCIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4,N4,5-trimethyl-N2-[(1-propyl-1H-pyrazol-4-yl)methyl]pyrimidine-2,4-diamine
• IUPAC传统名: N4,N4,5-trimethyl-N2-[(1-propylpyrazol-4-yl)methyl]pyrimidine-2,4-diamine
• 别名: N~4~,N~4~,5-trimethyl-N~2~-[(1-propyl-1H-pyrazol-4-yl)methyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 15.287298
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2938
• LogD (pH = 7.4): 2.3322966
• Log P: 2.448886
• 摩尔折射率: 95.434 cm^3
• 极化性: 29.947079 Å^3
• 极化表面积: 58.87 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: 3
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.36
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6