5-{3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-2-(pyridin-3-yl)pyrimidine

• ChemBase编号: 597113
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: c12c(n[nH]c2CCN(C(=O)c2cnc(nc2)c2cnccc2)C1)C1CCC1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)C1CCC1)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C20H20N6O/c27-20(15-10-22-19(23-11-15)14-5-2-7-21-9-14)26-8-6-17-16(12-26)18(25-24-17)13-3-1-4-13/h2,5,7,9-11,13H,1,3-4,6,8,12H2,(H,24,25)
• InChIKey: KJLUSXNNHIQOAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-2-(pyridin-3-yl)pyrimidine
• IUPAC传统名: 5-{3-cyclobutyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-2-(pyridin-3-yl)pyrimidine
• 别名: 3-cyclobutyl-5-[(2-pyridin-3-ylpyrimidin-5-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.372432
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4798115
• LogD (pH = 7.4): 1.488446
• Log P: 1.4885573
• 摩尔折射率: 113.0375 cm^3
• 极化性: 38.51012 Å^3
• 极化表面积: 87.66 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: 1
• Log P: 0.86
• LOG S: -2.56
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 3