2-tert-butyl-4-hydroxy-N-[2-(pyridin-2-ylsulfanyl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 474109
• 分子式: C16H20N4O2S
• 平均质量: 332.4206
• 单一同位素质量: 332.1306969
• SMILES: n1c(c(C(=O)NCCSc2ncccc2)cnc1C(C)(C)C)O
• Canonical SMILES: O=C(c1cnc(nc1O)C(C)(C)C)NCCSc1ccccn1
• InChI: InChI=1S/C16H20N4O2S/c1-16(2,3)15-19-10-11(14(22)20-15)13(21)18-8-9-23-12-6-4-5-7-17-12/h4-7,10H,8-9H2,1-3H3,(H,18,21)(H,19,20,22)
• InChIKey: VBLCSDWRWNRWNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-4-hydroxy-N-[2-(pyridin-2-ylsulfanyl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-tert-butyl-4-hydroxy-N-[2-(pyridin-2-ylsulfanyl)ethyl]pyrimidine-5-carboxamide
• 别名: 2-tert-butyl-4-hydroxy-N-[2-(pyridin-2-ylthio)ethyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.888614
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.9210901
• LogD (pH = 7.4): 3.9245217
• Log P: 3.9247048
• 摩尔折射率: 92.5263 cm^3
• 极化性: 34.728863 Å^3
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.14
• LOG S: -3.45
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 6