6-methyl-N4-{[4-(methylsulfanyl)phenyl]methyl}pyrimidine-2,4-diamine

• ChemBase编号: 368083
• 分子式: C13H16N4S
• 平均质量: 260.35794
• 单一同位素质量: 260.10956753
• SMILES: n1c(nc(cc1NCc1ccc(SC)cc1)C)N
• Canonical SMILES: CSc1ccc(cc1)CNc1cc(C)nc(n1)N
• InChI: InChI=1S/C13H16N4S/c1-9-7-12(17-13(14)16-9)15-8-10-3-5-11(18-2)6-4-10/h3-7H,8H2,1-2H3,(H3,14,15,16,17)
• InChIKey: BTHOFUAJTCHPHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N4-{[4-(methylsulfanyl)phenyl]methyl}pyrimidine-2,4-diamine
• IUPAC传统名: 6-methyl-N4-{[4-(methylsulfanyl)phenyl]methyl}pyrimidine-2,4-diamine
• 别名: 6-methyl-N~4~-[4-(methylthio)benzyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.041082
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5938107
• LogD (pH = 7.4): 1.6820745
• Log P: 2.4508915
• 摩尔折射率: 79.839 cm^3
• 极化性: 28.893097 Å^3
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.14
• LOG S: -2.86
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 4