2-{4-[2-(benzylsulfanyl)-4-hydroxypyrimidine-5-carbonyl]morpholin-3-yl}acetamide

• ChemBase编号: 794908
• 分子式: C18H20N4O4S
• 平均质量: 388.4408
• 单一同位素质量: 388.12052614
• SMILES: C(=O)(c1c(nc(nc1)SCc1ccccc1)O)N1C(CC(=O)N)COCC1
• Canonical SMILES: NC(=O)CC1COCCN1C(=O)c1cnc(nc1O)SCc1ccccc1
• InChI: InChI=1S/C18H20N4O4S/c19-15(23)8-13-10-26-7-6-22(13)17(25)14-9-20-18(21-16(14)24)27-11-12-4-2-1-3-5-12/h1-5,9,13H,6-8,10-11H2,(H2,19,23)(H,20,21,24)
• InChIKey: BOIVJVPHAJBWJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(benzylsulfanyl)-4-hydroxypyrimidine-5-carbonyl]morpholin-3-yl}acetamide
• IUPAC传统名: 2-{4-[2-(benzylsulfanyl)-4-hydroxypyrimidine-5-carbonyl]morpholin-3-yl}acetamide
• 别名: 2-(4-{[2-(benzylthio)-4-hydroxy-5-pyrimidinyl]carbonyl}-3-morpholinyl)acetamide

理论计算性质

JChem

• Acid pKa: 10.92113
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.9656332
• LogD (pH = 7.4): 1.9655097
• Log P: 1.9656384
• 摩尔折射率: 102.6061 cm^3
• 极化性: 38.787254 Å^3
• 极化表面积: 118.64 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: -0.31
• LOG S: -3.08
• 极化表面积: 118.64 Å^2
• 可自由旋转的化学键: 6