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

• ChemBase编号: 557225
• 分子式: C16H15N3OS
• 平均质量: 297.3748
• 单一同位素质量: 297.09358312
• SMILES: c1(sc(C(=O)NC2CC2)cc1)c1c2c(n(cc2)C)ncc1
• Canonical SMILES: O=C(c1ccc(s1)c1ccnc2c1ccn2C)NC1CC1
• InChI: InChI=1S/C16H15N3OS/c1-19-9-7-12-11(6-8-17-15(12)19)13-4-5-14(21-13)16(20)18-10-2-3-10/h4-10H,2-3H2,1H3,(H,18,20)
• InChIKey: ZYLYMXNVZYEHPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.518122
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5386136
• LogD (pH = 7.4): 2.5421221
• Log P: 2.5421672
• 摩尔折射率: 82.8334 cm^3
• 极化性: 32.99266 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.0
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3