5-(2-ethyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-2-[(phenylsulfanyl)methyl]pyrimidin-4-ol

• ChemBase编号: 559251
• 分子式: C18H19N3O2S
• 平均质量: 341.42736
• 单一同位素质量: 341.11979786
• SMILES: C(=O)(c1c(nc(nc1)CSc1ccccc1)O)N1C(C=CC1)CC
• Canonical SMILES: CCC1C=CCN1C(=O)c1cnc(nc1O)CSc1ccccc1
• InChI: InChI=1S/C18H19N3O2S/c1-2-13-7-6-10-21(13)18(23)15-11-19-16(20-17(15)22)12-24-14-8-4-3-5-9-14/h3-9,11,13H,2,10,12H2,1H3,(H,19,20,22)
• InChIKey: QHDKXDAHGTXRPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-ethyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-2-[(phenylsulfanyl)methyl]pyrimidin-4-ol
• IUPAC传统名: 5-(2-ethyl-2,5-dihydropyrrole-1-carbonyl)-2-[(phenylsulfanyl)methyl]pyrimidin-4-ol
• 别名: 5-[(2-ethyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]-2-[(phenylthio)methyl]pyrimidin-4-ol

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 10.607796
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.070329
• LogD (pH = 7.4): 4.070071
• Log P: 4.0703325
• 摩尔折射率: 98.2107 cm^3
• 极化性: 36.5433 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.5
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5