5-(2-phenylazetidine-1-carbonyl)-2-[(phenylsulfanyl)methyl]pyrimidin-4-ol

• ChemBase编号: 405747
• 分子式: C21H19N3O2S
• 平均质量: 377.45946
• 单一同位素质量: 377.11979786
• SMILES: N1(C(=O)c2c(nc(nc2)CSc2ccccc2)O)C(CC1)c1ccccc1
• Canonical SMILES: Oc1nc(CSc2ccccc2)ncc1C(=O)N1CCC1c1ccccc1
• InChI: InChI=1S/C21H19N3O2S/c25-20-17(13-22-19(23-20)14-27-16-9-5-2-6-10-16)21(26)24-12-11-18(24)15-7-3-1-4-8-15/h1-10,13,18H,11-12,14H2,(H,22,23,25)
• InChIKey: AQQIDSQQRHXIAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-phenylazetidine-1-carbonyl)-2-[(phenylsulfanyl)methyl]pyrimidin-4-ol
• IUPAC传统名: 5-(2-phenylazetidine-1-carbonyl)-2-[(phenylsulfanyl)methyl]pyrimidin-4-ol
• 别名: 5-[(2-phenylazetidin-1-yl)carbonyl]-2-[(phenylthio)methyl]pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.6109
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.4841924
• LogD (pH = 7.4): 4.4839363
• Log P: 4.484196
• 摩尔折射率: 108.0975 cm^3
• 极化性: 40.848755 Å^3
• 极化表面积: 66.32 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: 4
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.98
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5