N-[(4-hydroxy-6-methylpyrimidin-2-yl)methyl]-4-(methylsulfanyl)benzamide

• ChemBase编号: 448291
• 分子式: C14H15N3O2S
• 平均质量: 289.3528
• 单一同位素质量: 289.08849774
• SMILES: n1c(nc(cc1O)C)CNC(=O)c1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)C(=O)NCc1nc(C)cc(n1)O
• InChI: InChI=1S/C14H15N3O2S/c1-9-7-13(18)17-12(16-9)8-15-14(19)10-3-5-11(20-2)6-4-10/h3-7H,8H2,1-2H3,(H,15,19)(H,16,17,18)
• InChIKey: YWRAYFIPZYZABN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-hydroxy-6-methylpyrimidin-2-yl)methyl]-4-(methylsulfanyl)benzamide
• IUPAC传统名: N-[(4-hydroxy-6-methylpyrimidin-2-yl)methyl]-4-(methylsulfanyl)benzamide
• 别名: N-[(4-hydroxy-6-methyl-2-pyrimidinyl)methyl]-4-(methylthio)benzamide

理论计算性质

JChem

• Acid pKa: 11.897428
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4574401
• LogD (pH = 7.4): 2.4574306
• Log P: 2.457444
• 摩尔折射率: 80.4655 cm^3
• 极化性: 30.071762 Å^3
• 极化表面积: 75.11 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: 4
• 质子供体: 2
• Log P: 2.12
• LOG S: -4.23
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 3