2-{1-[(3-methoxyphenyl)methyl]-4-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperazin-2-yl}ethan-1-ol

• ChemBase编号: 758763
• 分子式: C20H28N4O2S
• 平均质量: 388.52692
• 单一同位素质量: 388.19329716
• SMILES: N1(C(CN(Cc2cnc(nc2)SC)CC1)CCO)Cc1cc(OC)ccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(c1)OC)Cc1cnc(nc1)SC
• InChI: InChI=1S/C20H28N4O2S/c1-26-19-5-3-4-16(10-19)14-24-8-7-23(15-18(24)6-9-25)13-17-11-21-20(27-2)22-12-17/h3-5,10-12,18,25H,6-9,13-15H2,1-2H3
• InChIKey: BDJDFLAEWGEQEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3-methoxyphenyl)methyl]-4-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3-methoxyphenyl)methyl]-4-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperazin-2-yl}ethanol
• 别名: 2-(1-(3-methoxybenzyl)-4-{[2-(methylthio)-5-pyrimidinyl]methyl}-2-piperazinyl)ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.030008074
• LogD (pH = 7.4): 1.6724758
• Log P: 2.1416817
• 摩尔折射率: 111.9237 cm^3
• 极化性: 43.237965 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.44
• LOG S: -1.13
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 6