2-(butylsulfanyl)-N4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidine-4,6-diamine

• ChemBase编号: 592107
• 分子式: C13H20N6S
• 平均质量: 292.4031
• 单一同位素质量: 292.14701567
• SMILES: n1c(nc(cc1NCc1n[nH]c(c1)C)N)SCCCC
• Canonical SMILES: CCCCSc1nc(NCc2n[nH]c(c2)C)cc(n1)N
• InChI: InChI=1S/C13H20N6S/c1-3-4-5-20-13-16-11(14)7-12(17-13)15-8-10-6-9(2)18-19-10/h6-7H,3-5,8H2,1-2H3,(H,18,19)(H3,14,15,16,17)
• InChIKey: MIZLXRPRCNUDHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(butylsulfanyl)-N4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidine-4,6-diamine
• IUPAC传统名: 2-(butylsulfanyl)-N4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidine-4,6-diamine
• 别名: 2-(butylthio)-N-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidine-4,6-diamine

理论计算性质

JChem

• Acid pKa: 14.484143
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.9727011
• LogD (pH = 7.4): 2.300199
• Log P: 2.7193172
• 摩尔折射率: 87.7987 cm^3
• 极化性: 31.263348 Å^3
• 极化表面积: 92.51 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: 3
• Log P: 2.56
• LOG S: -3.52
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 7