N-[2-(cyclohexylsulfanyl)ethyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide

• ChemBase编号: 623290
• 分子式: C14H21N3O2S
• 平均质量: 295.40044
• 单一同位素质量: 295.13544793
• SMILES: c1(c(nc(nc1)C)O)C(=O)NCCSC1CCCCC1
• Canonical SMILES: Cc1ncc(c(n1)O)C(=O)NCCSC1CCCCC1
• InChI: InChI=1S/C14H21N3O2S/c1-10-16-9-12(14(19)17-10)13(18)15-7-8-20-11-5-3-2-4-6-11/h9,11H,2-8H2,1H3,(H,15,18)(H,16,17,19)
• InChIKey: VYZVYTGTTMKHFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohexylsulfanyl)ethyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(cyclohexylsulfanyl)ethyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide
• 别名: N-[2-(cyclohexylthio)ethyl]-4-hydroxy-2-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.947233
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.777692
• LogD (pH = 7.4): 2.7775779
• Log P: 2.7776976
• 摩尔折射率: 81.8547 cm^3
• 极化性: 30.839098 Å^3
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.34
• LOG S: -3.35
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 5