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

• ChemBase编号: 857388
• 分子式: C18H20N8O
• 平均质量: 364.4044
• 单一同位素质量: 364.1760073
• SMILES: n12c(c(c(n1)C)c1c3c(nc(c1)NC1CCNCC1)[nH]cc3)cn[nH]c2=O
• Canonical SMILES: Cc1nn2c(c1c1cc(NC3CCNCC3)nc3c1cc[nH]3)cn[nH]c2=O
• InChI: InChI=1S/C18H20N8O/c1-10-16(14-9-21-24-18(27)26(14)25-10)13-8-15(22-11-2-5-19-6-3-11)23-17-12(13)4-7-20-17/h4,7-9,11,19H,2-3,5-6H2,1H3,(H,24,27)(H2,20,22,23)
• InChIKey: VKFYHWUNTFJIIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.067707
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -2.9135706
• LogD (pH = 7.4): -2.047923
• Log P: 0.449705
• 摩尔折射率: 103.8846 cm^3
• 极化性: 39.50872 Å^3
• 极化表面积: 112.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: 0.54
• LOG S: -2.32
• 极化表面积: 115.79 Å^2
• 可自由旋转的化学键: 3