2-(4-{[2-(benzylsulfanyl)pyrimidin-5-yl]methyl}morpholin-2-yl)ethan-1-ol

• ChemBase编号: 479957
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: c1(ncc(CN2CC(OCC2)CCO)cn1)SCc1ccccc1
• Canonical SMILES: OCCC1OCCN(C1)Cc1cnc(nc1)SCc1ccccc1
• InChI: InChI=1S/C18H23N3O2S/c22-8-6-17-13-21(7-9-23-17)12-16-10-19-18(20-11-16)24-14-15-4-2-1-3-5-15/h1-5,10-11,17,22H,6-9,12-14H2
• InChIKey: WEYKPXBJOIQQLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(benzylsulfanyl)pyrimidin-5-yl]methyl}morpholin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[2-(benzylsulfanyl)pyrimidin-5-yl]methyl}morpholin-2-yl)ethanol
• 别名: 2-(4-{[2-(benzylthio)pyrimidin-5-yl]methyl}morpholin-2-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.8879385
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8513371
• LogD (pH = 7.4): 2.1250637
• Log P: 2.1299548
• 摩尔折射率: 98.5341 cm^3
• 极化性: 38.04614 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.23
• LOG S: -1.76
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 7