2-(4-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}piperazin-1-yl)pyridine-3-carboxamide

• ChemBase编号: 319078
• 分子式: C17H22N6OS
• 平均质量: 358.46118
• 单一同位素质量: 358.15758035
• SMILES: c1(c(C(=O)N)cccn1)N1CCN(Cc2cnc(nc2)SCC)CC1
• Canonical SMILES: CCSc1ncc(cn1)CN1CCN(CC1)c1ncccc1C(=O)N
• InChI: InChI=1S/C17H22N6OS/c1-2-25-17-20-10-13(11-21-17)12-22-6-8-23(9-7-22)16-14(15(18)24)4-3-5-19-16/h3-5,10-11H,2,6-9,12H2,1H3,(H2,18,24)
• InChIKey: WMUMGBNUFLGEMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}piperazin-1-yl)pyridine-3-carboxamide
• IUPAC传统名: 2-(4-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}piperazin-1-yl)pyridine-3-carboxamide
• 别名: 2-(4-{[2-(ethylthio)pyrimidin-5-yl]methyl}piperazin-1-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.742961
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8015717
• LogD (pH = 7.4): 1.4950413
• Log P: 1.5168306
• 摩尔折射率: 102.5513 cm^3
• 极化性: 37.980576 Å^3
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.68
• LOG S: -2.39
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 6