N-methyl-5-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}thiophene-2-carboxamide

• ChemBase编号: 789664
• 分子式: C14H13N3OS
• 平均质量: 271.33752
• 单一同位素质量: 271.07793305
• SMILES: c1(sc(C(=O)NC)cc1)c1c2c(n(cc2)C)ncc1
• Canonical SMILES: CNC(=O)c1ccc(s1)c1ccnc2c1ccn2C
• InChI: InChI=1S/C14H13N3OS/c1-15-14(18)12-4-3-11(19-12)9-5-7-16-13-10(9)6-8-17(13)2/h3-8H,1-2H3,(H,15,18)
• InChIKey: HTSIFLGMDABYDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}thiophene-2-carboxamide
• IUPAC传统名: N-methyl-5-{1-methylpyrrolo[2,3-b]pyridin-4-yl}thiophene-2-carboxamide
• 别名: N-methyl-5-(1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.310169
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0730436
• LogD (pH = 7.4): 2.0765576
• Log P: 2.0766027
• 摩尔折射率: 75.6222 cm^3
• 极化性: 30.037603 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.71
• LOG S: -3.49
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 2