7-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase编号: 651937
• 分子式: C22H18N4O2
• 平均质量: 370.40392
• 单一同位素质量: 370.14297584
• SMILES: c12nc(cc(c1cc[nH]2)c1cc2c(C(=O)CCO2)cc1)NCc1cnccc1
• Canonical SMILES: O=C1CCOc2c1ccc(c2)c1cc(NCc2cccnc2)nc2c1cc[nH]2
• InChI: InChI=1S/C22H18N4O2/c27-19-6-9-28-20-10-15(3-4-17(19)20)18-11-21(26-22-16(18)5-8-24-22)25-13-14-2-1-7-23-12-14/h1-5,7-8,10-12H,6,9,13H2,(H2,24,25,26)
• InChIKey: VXEICCHBNSDWGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC传统名: 7-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-2,3-dihydro-1-benzopyran-4-one
• 别名: 7-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-2,3-dihydro-4H-chromen-4-one

理论计算性质

JChem

• Acid pKa: 14.292825
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1943963
• LogD (pH = 7.4): 2.7673454
• Log P: 2.781377
• 摩尔折射率: 108.0457 cm^3
• 极化性: 42.139713 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.96
• LOG S: -3.13
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 4