N-[2-(ethylsulfanyl)ethyl]-4-hydroxy-2-phenylpyrimidine-5-carboxamide

• ChemBase编号: 487340
• 分子式: C15H17N3O2S
• 平均质量: 303.37938
• 单一同位素质量: 303.1041478
• SMILES: n1c(c(C(=O)NCCSCC)cnc1c1ccccc1)O
• Canonical SMILES: CCSCCNC(=O)c1cnc(nc1O)c1ccccc1
• InChI: InChI=1S/C15H17N3O2S/c1-2-21-9-8-16-14(19)12-10-17-13(18-15(12)20)11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3,(H,16,19)(H,17,18,20)
• InChIKey: OLWZRBGWYRRKSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.792458
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3890455
• LogD (pH = 7.4): 3.3888783
• Log P: 3.389049
• 摩尔折射率: 96.3266 cm^3
• 极化性: 32.68657 Å^3
• 极化表面积: 75.11 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: 4
• 质子供体: 2
• Log P: 2.69
• LOG S: -3.71
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 6