2-(5-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl)pyridine

• ChemBase编号: 375011
• 分子式: C19H17N7O
• 平均质量: 359.38458
• 单一同位素质量: 359.1494582
• SMILES: c1(C(=O)N2C(c3c([nH]cn3)CC2)c2ncccc2)c(n2c(nc1)ccn2)C
• Canonical SMILES: O=C(c1cnc2n(c1C)ncc2)N1CCc2c(C1c1ccccn1)nc[nH]2
• InChI: InChI=1S/C19H17N7O/c1-12-13(10-21-16-5-8-24-26(12)16)19(27)25-9-6-14-17(23-11-22-14)18(25)15-4-2-3-7-20-15/h2-5,7-8,10-11,18H,6,9H2,1H3,(H,22,23)
• InChIKey: AYPLFLRBFQBWOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl)pyridine
• IUPAC传统名: 2-(5-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl)pyridine
• 别名: 5-[(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)carbonyl]-4-pyridin-2-yl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.311947
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.24563284
• LogD (pH = 7.4): 0.6631445
• Log P: 0.67379683
• 摩尔折射率: 109.9668 cm^3
• 极化性: 36.901848 Å^3
• 极化表面积: 92.07 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: 1
• Log P: -0.87
• LOG S: -1.09
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 2