7-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-3H,4H,5H-pyridazino[4,5-b]indol-4-one

• ChemBase编号: 573969
• 分子式: C20H18N6O2
• 平均质量: 374.39592
• 单一同位素质量: 374.14912385
• SMILES: c12c(c3c([nH]1)cc(c1c4c(nc(c1)NCCOC)[nH]cc4)cc3)cn[nH]c2=O
• Canonical SMILES: COCCNc1cc(c2ccc3c(c2)[nH]c2c3cn[nH]c2=O)c2c(n1)[nH]cc2
• InChI: InChI=1S/C20H18N6O2/c1-28-7-6-21-17-9-14(13-4-5-22-19(13)25-17)11-2-3-12-15-10-23-26-20(27)18(15)24-16(12)8-11/h2-5,8-10,24H,6-7H2,1H3,(H,26,27)(H2,21,22,25)
• InChIKey: ZSFYVTLGZCIRCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-3H,4H,5H-pyridazino[4,5-b]indol-4-one
• IUPAC传统名: 7-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-3H,5H-pyridazino[4,5-b]indol-4-one
• 别名: 7-{6-[(2-methoxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-3,5-dihydro-4H-pyridazino[4,5-b]indol-4-one

理论计算性质

JChem

• Acid pKa: 10.286368
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 1.3116835
• LogD (pH = 7.4): 1.9061015
• Log P: 1.9246892
• 摩尔折射率: 108.7107 cm^3
• 极化性: 42.160866 Å^3
• 极化表面积: 107.19 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: 0.8
• LOG S: -3.72
• 极化表面积: 111.48 Å^2
• 可自由旋转的化学键: 5