6-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

• ChemBase编号: 467413
• 分子式: C20H15N7O2
• 平均质量: 385.3788
• 单一同位素质量: 385.12872276
• SMILES: n12c(cc(n1)C(=O)O)ncc(c2)c1c2c(nc(c1)NCc1cnccc1)[nH]cc2
• Canonical SMILES: OC(=O)c1nn2c(c1)ncc(c2)c1cc(NCc2cccnc2)nc2c1cc[nH]2
• InChI: InChI=1S/C20H15N7O2/c28-20(29)16-7-18-24-10-13(11-27(18)26-16)15-6-17(25-19-14(15)3-5-22-19)23-9-12-2-1-4-21-8-12/h1-8,10-11H,9H2,(H,28,29)(H2,22,23,25)
• InChIKey: NOFYGXHTQDTAAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• IUPAC传统名: 6-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• 别名: 6-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1099856
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.30391744
• LogD (pH = 7.4): -0.988561
• Log P: 0.35385105
• 摩尔折射率: 117.6392 cm^3
• 极化性: 40.992344 Å^3
• 极化表面积: 121.09 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: 6
• 质子供体: 3
• Log P: 0.9
• LOG S: -2.59
• 极化表面积: 121.09 Å^2
• 可自由旋转的化学键: 5