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

• ChemBase编号: 567773
• 分子式: C19H16N8O
• 平均质量: 372.38334
• 单一同位素质量: 372.14470717
• SMILES: n12c(c(c(n1)C)c1c3c(nc(c1)NCc1ncccc1)[nH]cc3)cn[nH]c2=O
• Canonical SMILES: Cc1nn2c(c1c1cc(NCc3ccccn3)nc3c1cc[nH]3)cn[nH]c2=O
• InChI: InChI=1S/C19H16N8O/c1-11-17(15-10-23-25-19(28)27(15)26-11)14-8-16(24-18-13(14)5-7-21-18)22-9-12-4-2-3-6-20-12/h2-8,10H,9H2,1H3,(H,25,28)(H2,21,22,24)
• InChIKey: HCEBTLYSZOOXNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-{6-[(pyridin-2-ylmethyl)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-[(pyridin-2-ylmethyl)amino]-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-[(2-pyridinylmethyl)amino]-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: 13.067218
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.2514017
• LogD (pH = 7.4): 1.3920949
• Log P: 1.3942194
• 摩尔折射率: 105.6617 cm^3
• 极化性: 40.037285 Å^3
• 极化表面积: 112.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.6
• LOG S: -1.13
• 极化表面积: 116.65 Å^2
• 可自由旋转的化学键: 4