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

• ChemBase编号: 338019
• 分子式: C17H22N6OS
• 平均质量: 358.46118
• 单一同位素质量: 358.15758035
• SMILES: c1(N2CCN(Cc3cnc(nc3)SCC)CC2)cc(C(=O)N)ccn1
• Canonical SMILES: CCSc1ncc(cn1)CN1CCN(CC1)c1nccc(c1)C(=O)N
• InChI: InChI=1S/C17H22N6OS/c1-2-25-17-20-10-13(11-21-17)12-22-5-7-23(8-6-22)15-9-14(16(18)24)3-4-19-15/h3-4,9-11H,2,5-8,12H2,1H3,(H2,18,24)
• InChIKey: LHQDAXWEOBCSKX-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-4-carboxamide
• IUPAC传统名: 2-(4-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}piperazin-1-yl)pyridine-4-carboxamide
• 别名: 2-(4-{[2-(ethylthio)pyrimidin-5-yl]methyl}piperazin-1-yl)isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.853501
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7847149
• LogD (pH = 7.4): 1.4936382
• Log P: 1.5168306
• 摩尔折射率: 102.5513 cm^3
• 极化性: 37.979057 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: 0.79
• LOG S: -2.49
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 6