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

• ChemBase编号: 490734
• 分子式: C14H22N6
• 平均质量: 274.36468
• 单一同位素质量: 274.19059473
• SMILES: n1c(c(c(nc1N)C)CCCC)NCCn1nccc1
• Canonical SMILES: CCCCc1c(NCCn2cccn2)nc(nc1C)N
• InChI: InChI=1S/C14H22N6/c1-3-4-6-12-11(2)18-14(15)19-13(12)16-8-10-20-9-5-7-17-20/h5,7,9H,3-4,6,8,10H2,1-2H3,(H3,15,16,18,19)
• InChIKey: AXJABBGYQYCYBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-butyl-6-methyl-N4-[2-(1H-pyrazol-1-yl)ethyl]pyrimidine-2,4-diamine
• IUPAC传统名: 5-butyl-6-methyl-N4-[2-(pyrazol-1-yl)ethyl]pyrimidine-2,4-diamine
• 别名: 5-butyl-6-methyl-N~4~-[2-(1H-pyrazol-1-yl)ethyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.743889
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.37777647
• LogD (pH = 7.4): 1.6098275
• Log P: 2.1749096
• 摩尔折射率: 94.3041 cm^3
• 极化性: 29.873886 Å^3
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.12
• LOG S: -3.2
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 7