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

• ChemBase编号: 378835
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: c1(oc(C(=O)N(C)C)cc1)c1c2c(nc(c1)NCc1ccncc1)[nH]cc2
• Canonical SMILES: CN(C(=O)c1ccc(o1)c1cc(NCc2ccncc2)nc2c1cc[nH]2)C
• InChI: InChI=1S/C20H19N5O2/c1-25(2)20(26)17-4-3-16(27-17)15-11-18(24-19-14(15)7-10-22-19)23-12-13-5-8-21-9-6-13/h3-11H,12H2,1-2H3,(H2,22,23,24)
• InChIKey: XVWGZUNZVCHUSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.782304
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5570804
• LogD (pH = 7.4): 1.7189447
• Log P: 1.7212993
• 摩尔折射率: 104.1796 cm^3
• 极化性: 39.991543 Å^3
• 极化表面积: 87.05 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: 2
• Log P: 1.58
• LOG S: -1.88
• 极化表面积: 87.05 Å^2
• 可自由旋转的化学键: 5