1-(5-{6-[(2-hydroxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}thiophen-2-yl)-2-methylpropan-1-one

• ChemBase编号: 832808
• 分子式: C17H19N3O2S
• 平均质量: 329.41666
• 单一同位素质量: 329.11979786
• SMILES: c1(sc(cc1)C(=O)C(C)C)c1c2c(nc(c1)NCCO)[nH]cc2
• Canonical SMILES: OCCNc1cc(c2ccc(s2)C(=O)C(C)C)c2c(n1)[nH]cc2
• InChI: InChI=1S/C17H19N3O2S/c1-10(2)16(22)14-4-3-13(23-14)12-9-15(18-7-8-21)20-17-11(12)5-6-19-17/h3-6,9-10,21H,7-8H2,1-2H3,(H2,18,19,20)
• InChIKey: MQQZNOSAHWSFCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{6-[(2-hydroxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}thiophen-2-yl)-2-methylpropan-1-one
• IUPAC传统名: 1-(5-{6-[(2-hydroxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}thiophen-2-yl)-2-methylpropan-1-one
• 别名: 1-(5-{6-[(2-hydroxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-2-thienyl)-2-methylpropan-1-one

理论计算性质

JChem

• Acid pKa: 14.820419
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.7948902
• LogD (pH = 7.4): 2.9544182
• Log P: 2.9569135
• 摩尔折射率: 93.1542 cm^3
• 极化性: 36.456688 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.49
• LOG S: -3.73
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 6