2-chloro-N-{4-methyl-4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}pyridine-3-carboxamide

• ChemBase编号: 81399
• 分子式: C15H14ClN3O2S
• 平均质量: 335.80856
• 单一同位素质量: 335.04952538
• SMILES: N1(C(=O)NC(=O)c2cccnc2Cl)C(c2c(CC1)scc2)C
• Canonical SMILES: O=C(N1CCc2c(C1C)ccs2)NC(=O)c1cccnc1Cl
• InChI: InChI=1S/C15H14ClN3O2S/c1-9-10-5-8-22-12(10)4-7-19(9)15(21)18-14(20)11-3-2-6-17-13(11)16/h2-3,5-6,8-9H,4,7H2,1H3,(H,18,20,21)
• InChIKey: AZRMDXPINRAULC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-{4-methyl-4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}pyridine-3-carboxamide
• IUPAC传统名: 2-chloro-N-{4-methyl-4H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}pyridine-3-carboxamide
• 别名: N5-[(2-chloro-3-pyridyl)carbonyl]-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-5-carboxamide

登记号

• MDL号: MFCD00103520
• PubChem SID: 162068518
• PubChem CID: 2777276

理论计算性质

• Acid pKa: 9.750137
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.626642
• LogD (pH = 7.4): 2.6247544
• Log P: 2.6266685
• 摩尔折射率: 86.2229 cm^3
• 极化性: 32.23477 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true