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

• ChemBase编号: 346382
• 分子式: C14H22N6
• 平均质量: 274.36468
• 单一同位素质量: 274.19059473
• SMILES: n1c(c(cnc1NC(c1n(ncc1)C)CC)C)N(C)C
• Canonical SMILES: CCC(c1ccnn1C)Nc1ncc(c(n1)N(C)C)C
• InChI: InChI=1S/C14H22N6/c1-6-11(12-7-8-16-20(12)5)17-14-15-9-10(2)13(18-14)19(3)4/h7-9,11H,6H2,1-5H3,(H,15,17,18)
• InChIKey: NRBQHFZEBGIMNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4,N4,5-trimethyl-N2-[1-(1-methyl-1H-pyrazol-5-yl)propyl]pyrimidine-2,4-diamine
• IUPAC传统名: N4,N4,5-trimethyl-N2-[1-(2-methylpyrazol-3-yl)propyl]pyrimidine-2,4-diamine
• 别名: N~4~,N~4~,5-trimethyl-N~2~-[1-(1-methyl-1H-pyrazol-5-yl)propyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 14.2487335
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2960186
• LogD (pH = 7.4): 2.321937
• Log P: 2.4286542
• 摩尔折射率: 94.9817 cm^3
• 极化性: 29.94749 Å^3
• 极化表面积: 58.87 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: 2.31
• LOG S: -3.17
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5