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

• ChemBase编号: 587331
• 分子式: C17H16N4O4
• 平均质量: 340.33334
• 单一同位素质量: 340.11715501
• SMILES: c1(c2c3c(nc(c2)NCCO)[nH]cc3)c(cc2c(c1)OCO2)C(=O)N
• Canonical SMILES: OCCNc1cc(c2cc3OCOc3cc2C(=O)N)c2c(n1)[nH]cc2
• InChI: InChI=1S/C17H16N4O4/c18-16(23)12-6-14-13(24-8-25-14)5-10(12)11-7-15(19-3-4-22)21-17-9(11)1-2-20-17/h1-2,5-7,22H,3-4,8H2,(H2,18,23)(H2,19,20,21)
• InChIKey: CHOJTRSDANXMSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.407461
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 0.3306149
• LogD (pH = 7.4): 0.7118521
• Log P: 0.7200302
• 摩尔折射率: 91.7213 cm^3
• 极化性: 35.6637 Å^3
• 极化表面积: 122.49 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: 5
• 质子供体: 4
• Log P: 0.06
• LOG S: -3.04
• 极化表面积: 122.49 Å^2
• 可自由旋转的化学键: 5