N-[(6-methylpyridin-2-yl)methyl]-2-(methylsulfanyl)pyrimidin-4-amine

• ChemBase编号: 384944
• 分子式: C12H14N4S
• 平均质量: 246.33136
• 单一同位素质量: 246.09391747
• SMILES: n1c(nccc1NCc1nc(ccc1)C)SC
• Canonical SMILES: CSc1nccc(n1)NCc1cccc(n1)C
• InChI: InChI=1S/C12H14N4S/c1-9-4-3-5-10(15-9)8-14-11-6-7-13-12(16-11)17-2/h3-7H,8H2,1-2H3,(H,13,14,16)
• InChIKey: QVXPGEMAGJQTDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-methylpyridin-2-yl)methyl]-2-(methylsulfanyl)pyrimidin-4-amine
• IUPAC传统名: N-[(6-methylpyridin-2-yl)methyl]-2-(methylsulfanyl)pyrimidin-4-amine
• 别名: N-[(6-methyl-2-pyridinyl)methyl]-2-(methylthio)-4-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 17.524708
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7821962
• LogD (pH = 7.4): 2.136576
• Log P: 2.143617
• 摩尔折射率: 72.4595 cm^3
• 极化性: 26.889612 Å^3
• 极化表面积: 50.7 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: 3
• 质子供体: 1
• Log P: 2.15
• LOG S: -1.53
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 4