6-(4-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}piperazin-1-yl)pyrazine-2-carboxamide

• ChemBase编号: 441283
• 分子式: C16H21N7OS
• 平均质量: 359.44924
• 单一同位素质量: 359.15282933
• SMILES: n1c(C(=O)N)cncc1N1CCN(Cc2cnc(nc2)SCC)CC1
• Canonical SMILES: CCSc1ncc(cn1)CN1CCN(CC1)c1cncc(n1)C(=O)N
• InChI: InChI=1S/C16H21N7OS/c1-2-25-16-19-7-12(8-20-16)11-22-3-5-23(6-4-22)14-10-18-9-13(21-14)15(17)24/h7-10H,2-6,11H2,1H3,(H2,17,24)
• InChIKey: ZWUZEFJBIBTXMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}piperazin-1-yl)pyrazine-2-carboxamide
• IUPAC传统名: 6-(4-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}piperazin-1-yl)pyrazine-2-carboxamide
• 别名: 6-(4-{[2-(ethylthio)pyrimidin-5-yl]methyl}piperazin-1-yl)pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.194846
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.074100494
• LogD (pH = 7.4): 0.66845983
• Log P: 0.68500847
• 摩尔折射率: 100.0224 cm^3
• 极化性: 37.11279 Å^3
• 极化表面积: 101.13 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: 6
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.79
• 极化表面积: 101.13 Å^2
• 可自由旋转的化学键: 6