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

• ChemBase编号: 781891
• 分子式: C15H16N4O3
• 平均质量: 300.31254
• 单一同位素质量: 300.12224039
• SMILES: c1(oc(C(=O)NC)cc1)c1c2c(nc(c1)NCCO)[nH]cc2
• Canonical SMILES: OCCNc1cc(c2ccc(o2)C(=O)NC)c2c(n1)[nH]cc2
• InChI: InChI=1S/C15H16N4O3/c1-16-15(21)12-3-2-11(22-12)10-8-13(17-6-7-20)19-14-9(10)4-5-18-14/h2-5,8,20H,6-7H2,1H3,(H,16,21)(H2,17,18,19)
• InChIKey: IICKQXNUOGURKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.225214
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 0.24299803
• LogD (pH = 7.4): 0.29994106
• Log P: 0.30072057
• 摩尔折射率: 83.1195 cm^3
• 极化性: 31.919397 Å^3
• 极化表面积: 103.18 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: 4
• 质子供体: 4
• Log P: 0.48
• LOG S: -1.8
• 极化表面积: 103.18 Å^2
• 可自由旋转的化学键: 5