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

• ChemBase编号: 786719
• 分子式: C13H22N4OS
• 平均质量: 282.40498
• 单一同位素质量: 282.15143234
• SMILES: N1(C(CN(Cc2cnc(nc2)SC)CC1)CCO)C
• Canonical SMILES: OCCC1CN(CCN1C)Cc1cnc(nc1)SC
• InChI: InChI=1S/C13H22N4OS/c1-16-4-5-17(10-12(16)3-6-18)9-11-7-14-13(19-2)15-8-11/h7-8,12,18H,3-6,9-10H2,1-2H3
• InChIKey: NGHCAAUQVAOAOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-4-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(1-methyl-4-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperazin-2-yl)ethanol
• 别名: 2-(1-methyl-4-{[2-(methylthio)-5-pyrimidinyl]methyl}-2-piperazinyl)ethanol

理论计算性质

JChem

• Acid pKa: 15.921778
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8991698
• LogD (pH = 7.4): -0.13418981
• Log P: 0.57487977
• 摩尔折射率: 80.8479 cm^3
• 极化性: 31.128538 Å^3
• 极化表面积: 52.49 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: 5
• 质子供体: 1
• Log P: 0.74
• LOG S: 0.04
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4