5-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}pyrazine-2-carboxamide

• ChemBase编号: 637086
• 分子式: C13H16N4OS
• 平均质量: 276.35734
• 单一同位素质量: 276.10448215
• SMILES: n1c(scc1CNC(=O)c1ncc(nc1)C)C(C)C
• Canonical SMILES: Cc1cnc(cn1)C(=O)NCc1csc(n1)C(C)C
• InChI: InChI=1S/C13H16N4OS/c1-8(2)13-17-10(7-19-13)5-16-12(18)11-6-14-9(3)4-15-11/h4,6-8H,5H2,1-3H3,(H,16,18)
• InChIKey: LNRYIGLTZUWTQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}pyrazine-2-carboxamide
• IUPAC传统名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-5-methylpyrazine-2-carboxamide
• 别名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-5-methyl-2-pyrazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.66058
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9601596
• LogD (pH = 7.4): 0.96075463
• Log P: 0.96076244
• 摩尔折射率: 72.8797 cm^3
• 极化性: 27.836155 Å^3
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.91
• LOG S: -4.07
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 3