3-(6-{[2-(dimethylamino)ethyl]amino}-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-methyl-6H,7H-pyrazolo[1,5-d][1,2,4]triazin-7-one

• ChemBase编号: 622993
• 分子式: C17H20N8O
• 平均质量: 352.3937
• 单一同位素质量: 352.1760073
• SMILES: n12c(c(c(n1)C)c1c3c(nc(c1)NCCN(C)C)[nH]cc3)cn[nH]c2=O
• Canonical SMILES: CN(CCNc1cc(c2c(n1)[nH]cc2)c1c(C)nn2c1cn[nH]c2=O)C
• InChI: InChI=1S/C17H20N8O/c1-10-15(13-9-20-22-17(26)25(13)23-10)12-8-14(18-6-7-24(2)3)21-16-11(12)4-5-19-16/h4-5,8-9H,6-7H2,1-3H3,(H,22,26)(H2,18,19,21)
• InChIKey: MSKAJGSEBUODGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(6-{[2-(dimethylamino)ethyl]amino}-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-methyl-6H,7H-pyrazolo[1,5-d][1,2,4]triazin-7-one
• IUPAC传统名: 3-(6-{[2-(dimethylamino)ethyl]amino}-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-methyl-6H-pyrazolo[1,5-d][1,2,4]triazin-7-one
• 别名: 3-(6-{[2-(dimethylamino)ethyl]amino}-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-methylpyrazolo[1,5-d][1,2,4]triazin-7(6H)-one

理论计算性质

JChem

• Acid pKa: 13.0673485
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.278378
• LogD (pH = 7.4): -0.5882301
• Log P: 0.82459134
• 摩尔折射率: 101.7473 cm^3
• 极化性: 38.395554 Å^3
• 极化表面积: 103.23 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: 5
• 质子供体: 3
• Log P: 0.4
• LOG S: -2.11
• 极化表面积: 107.0 Å^2
• 可自由旋转的化学键: 5