N-ethyl-4-hydroxy-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-2-[(phenylsulfanyl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 557067
• 分子式: C18H21N3O4S
• 平均质量: 375.44204
• 单一同位素质量: 375.12527717
• SMILES: C(=O)(c1c(nc(nc1)CSc1ccccc1)O)N([C@@H]1[C@@H](O)COC1)CC
• Canonical SMILES: CCN(C(=O)c1cnc(nc1O)CSc1ccccc1)[C@H]1COC[C@@H]1O
• InChI: InChI=1S/C18H21N3O4S/c1-2-21(14-9-25-10-15(14)22)18(24)13-8-19-16(20-17(13)23)11-26-12-6-4-3-5-7-12/h3-8,14-15,22H,2,9-11H2,1H3,(H,19,20,23)/t14-,15-/m0/s1
• InChIKey: HPBYQPPVGIKFNU-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-hydroxy-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-2-[(phenylsulfanyl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: N-ethyl-4-hydroxy-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-2-[(phenylsulfanyl)methyl]pyrimidine-5-carboxamide
• 别名: N-ethyl-4-hydroxy-N-[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]-2-[(phenylthio)methyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.610889
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.2847798
• LogD (pH = 7.4): 2.2845235
• Log P: 2.2847831
• 摩尔折射率: 100.3741 cm^3
• 极化性: 38.14264 Å^3
• 极化表面积: 95.78 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: 2
• Log P: 0.47
• LOG S: -2.34
• 极化表面积: 95.78 Å^2
• 可自由旋转的化学键: 6