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

• ChemBase编号: 466451
• 分子式: C20H35N5OS
• 平均质量: 393.5898
• 单一同位素质量: 393.25623177
• SMILES: N1(C(CN(Cc2cnc(nc2)SC)CC1)CCO)C1CCN(CC1)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1cnc(nc1)SC
• InChI: InChI=1S/C20H35N5OS/c1-16(2)24-7-4-18(5-8-24)25-10-9-23(15-19(25)6-11-26)14-17-12-21-20(27-3)22-13-17/h12-13,16,18-19,26H,4-11,14-15H2,1-3H3
• InChIKey: DOVVRBPRUXRHKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.4414427
• LogD (pH = 7.4): -0.8735788
• Log P: 1.3750689
• 摩尔折射率: 115.4664 cm^3
• 极化性: 44.82007 Å^3
• 极化表面积: 55.73 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: 6
• 质子供体: 1
• Log P: 1.38
• LOG S: -0.68
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 5