N-[2-(ethylsulfanyl)ethyl]-4-hydroxy-2-(pyridin-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 617644
• 分子式: C14H16N4O2S
• 平均质量: 304.36744
• 单一同位素质量: 304.09939677
• SMILES: n1c(c(C(=O)NCCSCC)cnc1c1ncccc1)O
• Canonical SMILES: CCSCCNC(=O)c1cnc(nc1O)c1ccccn1
• InChI: InChI=1S/C14H16N4O2S/c1-2-21-8-7-16-13(19)10-9-17-12(18-14(10)20)11-5-3-4-6-15-11/h3-6,9H,2,7-8H2,1H3,(H,16,19)(H,17,18,20)
• InChIKey: VJEDPTKVVPBVMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(ethylsulfanyl)ethyl]-4-hydroxy-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(ethylsulfanyl)ethyl]-4-hydroxy-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• 别名: N-[2-(ethylthio)ethyl]-4-hydroxy-2-pyridin-2-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.622024
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5423594
• LogD (pH = 7.4): 2.542142
• Log P: 2.542395
• 摩尔折射率: 93.7977 cm^3
• 极化性: 31.811522 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: 1.61
• LOG S: -2.79
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 6