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

• ChemBase编号: 366936
• 分子式: C18H26N4O2S
• 平均质量: 362.48964
• 单一同位素质量: 362.17764709
• SMILES: N1(C(CN(Cc2cnc(nc2)SC)CC1)CCO)Cc1oc(cc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)Cc1cnc(nc1)SC
• InChI: InChI=1S/C18H26N4O2S/c1-14-3-4-17(24-14)13-22-7-6-21(12-16(22)5-8-23)11-15-9-19-18(25-2)20-10-15/h3-4,9-10,16,23H,5-8,11-13H2,1-2H3
• InChIKey: BGYVVJFLOZIAAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.9217415
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5163611
• LogD (pH = 7.4): 1.1539971
• Log P: 1.5591608
• 摩尔折射率: 103.0011 cm^3
• 极化性: 39.353123 Å^3
• 极化表面积: 65.63 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: 2.2
• LOG S: -1.33
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 6