3-{6-[(2-hydroxyethyl)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: 426662
• 分子式: C15H15N7O2
• 平均质量: 325.3253
• 单一同位素质量: 325.12872276
• SMILES: n12c(c(c(n1)C)c1c3c(nc(c1)NCCO)[nH]cc3)cn[nH]c2=O
• Canonical SMILES: OCCNc1cc(c2c(n1)[nH]cc2)c1c(C)nn2c1cn[nH]c2=O
• InChI: InChI=1S/C15H15N7O2/c1-8-13(11-7-18-20-15(24)22(11)21-8)10-6-12(16-4-5-23)19-14-9(10)2-3-17-14/h2-3,6-7,23H,4-5H2,1H3,(H,20,24)(H2,16,17,19)
• InChIKey: DFDVJFNPOKIOJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{6-[(2-hydroxyethyl)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-hydroxyethyl)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-hydroxyethyl)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: 13.065986
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -0.03330345
• LogD (pH = 7.4): 0.11358445
• Log P: 0.115844786
• 摩尔折射率: 90.0205 cm^3
• 极化性: 33.817333 Å^3
• 极化表面积: 120.22 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: 4
• Log P: -0.22
• LOG S: -2.69
• 极化表面积: 123.99 Å^2
• 可自由旋转的化学键: 4