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

• ChemBase编号: 720318
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c1(oc(C(=O)NC)cc1)c1c2c(nc(c1)NCCN(C)C)[nH]cc2
• Canonical SMILES: CNC(=O)c1ccc(o1)c1cc(NCCN(C)C)nc2c1cc[nH]2
• InChI: InChI=1S/C17H21N5O2/c1-18-17(23)14-5-4-13(24-14)12-10-15(19-8-9-22(2)3)21-16-11(12)6-7-20-16/h4-7,10H,8-9H2,1-3H3,(H,18,23)(H2,19,20,21)
• InChIKey: RUUALYOVPPYGJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.244698
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.0796783
• LogD (pH = 7.4): -0.39718404
• Log P: 1.0094671
• 摩尔折射率: 94.8463 cm^3
• 极化性: 36.508068 Å^3
• 极化表面积: 86.19 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: 4
• 质子供体: 3
• Log P: 1.1
• LOG S: -2.53
• 极化表面积: 86.19 Å^2
• 可自由旋转的化学键: 6