5-methyl-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}-1H-1,3-benzodiazole-2-carboxamide

• ChemBase编号: 632256
• 分子式: C17H14N6OS
• 平均质量: 350.39766
• 单一同位素质量: 350.0949801
• SMILES: c1(nc2c([nH]1)ccc(c2)C)C(=O)NCc1nc(sc1)c1nccnc1
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)C(=O)NCc1csc(n1)c1cnccn1
• InChI: InChI=1S/C17H14N6OS/c1-10-2-3-12-13(6-10)23-15(22-12)16(24)20-7-11-9-25-17(21-11)14-8-18-4-5-19-14/h2-6,8-9H,7H2,1H3,(H,20,24)(H,22,23)
• InChIKey: JMGOAIFZQQAKFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}-1H-1,3-benzodiazole-2-carboxamide
• IUPAC传统名: 5-methyl-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}-1H-1,3-benzodiazole-2-carboxamide
• 别名: 5-methyl-N-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]-1H-benzimidazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.087993
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6642007
• LogD (pH = 7.4): 1.6570659
• Log P: 1.6648002
• 摩尔折射率: 103.1766 cm^3
• 极化性: 36.96615 Å^3
• 极化表面积: 96.45 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: 5
• 质子供体: 2
• Log P: 2.6
• LOG S: -3.98
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 4