(4-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}morpholin-3-yl)methanol

• ChemBase编号: 417305
• 分子式: C12H19N3O2S
• 平均质量: 269.36316
• 单一同位素质量: 269.11979786
• SMILES: N1(Cc2cnc(nc2)SCC)C(COCC1)CO
• Canonical SMILES: CCSc1ncc(cn1)CN1CCOCC1CO
• InChI: InChI=1S/C12H19N3O2S/c1-2-18-12-13-5-10(6-14-12)7-15-3-4-17-9-11(15)8-16/h5-6,11,16H,2-4,7-9H2,1H3
• InChIKey: ACVJBORELBLJRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}morpholin-3-yl)methanol
• IUPAC传统名: (4-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}morpholin-3-yl)methanol
• 别名: (4-{[2-(ethylthio)pyrimidin-5-yl]methyl}morpholin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.038291
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5281953
• LogD (pH = 7.4): 0.69964105
• Log P: 0.70233
• 摩尔折射率: 73.8047 cm^3
• 极化性: 28.466452 Å^3
• 极化表面积: 58.48 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: 5
• 质子供体: 1
• Log P: 0.6
• LOG S: -0.67
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 5