4-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}thiophene-2-carboxamide

• ChemBase编号: 827961
• 分子式: C18H15N5OS
• 平均质量: 349.4096
• 单一同位素质量: 349.09973113
• SMILES: c1(c2c3c(nc(c2)NCc2cnccc2)[nH]cc3)cc(sc1)C(=O)N
• Canonical SMILES: NC(=O)c1scc(c1)c1cc(NCc2cccnc2)nc2c1cc[nH]2
• InChI: InChI=1S/C18H15N5OS/c19-17(24)15-6-12(10-25-15)14-7-16(23-18-13(14)3-5-21-18)22-9-11-2-1-4-20-8-11/h1-8,10H,9H2,(H2,19,24)(H2,21,22,23)
• InChIKey: MWZKSGOUYHBWCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}thiophene-2-carboxamide
• IUPAC传统名: 4-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}thiophene-2-carboxamide
• 别名: 4-{6-[(3-pyridinylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.716755
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.7046827
• LogD (pH = 7.4): 2.1960056
• Log P: 2.2065809
• 摩尔折射率: 99.0077 cm^3
• 极化性: 38.094273 Å^3
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.55
• LOG S: -1.77
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 5