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

• ChemBase编号: 630729
• 分子式: C14H22N6S
• 平均质量: 306.42968
• 单一同位素质量: 306.16266573
• SMILES: c1(cn(nc1)C)C(Nc1nc(nc(c1)N)SCCCC)C
• Canonical SMILES: CCCCSc1nc(cc(n1)N)NC(c1cnn(c1)C)C
• InChI: InChI=1S/C14H22N6S/c1-4-5-6-21-14-18-12(15)7-13(19-14)17-10(2)11-8-16-20(3)9-11/h7-10H,4-6H2,1-3H3,(H3,15,17,18,19)
• InChIKey: YHXCOQWKEYEPAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.061043
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2363548
• LogD (pH = 7.4): 2.5658207
• Log P: 2.9785352
• 摩尔折射率: 102.806 cm^3
• 极化性: 33.099094 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: 2.29
• LOG S: -3.39
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 7