4-hydroxy-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-[(phenylsulfanyl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 695867
• 分子式: C18H18N4O3S
• 平均质量: 370.42552
• 单一同位素质量: 370.10996146
• SMILES: c1(C(=O)N(Cc2onc(c2)C)C)c(nc(nc1)CSc1ccccc1)O
• Canonical SMILES: Cc1noc(c1)CN(C(=O)c1cnc(nc1O)CSc1ccccc1)C
• InChI: InChI=1S/C18H18N4O3S/c1-12-8-13(25-21-12)10-22(2)18(24)15-9-19-16(20-17(15)23)11-26-14-6-4-3-5-7-14/h3-9H,10-11H2,1-2H3,(H,19,20,23)
• InChIKey: TXDSVICBGZWVJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-[(phenylsulfanyl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-[(phenylsulfanyl)methyl]pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-methyl-N-[(3-methylisoxazol-5-yl)methyl]-2-[(phenylthio)methyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.615327
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0635104
• LogD (pH = 7.4): 3.0632613
• Log P: 3.0635183
• 摩尔折射率: 101.4419 cm^3
• 极化性: 37.52227 Å^3
• 极化表面积: 92.35 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: 6
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.7
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 6