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

• ChemBase编号: 393237
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: c12c(n[nH]c2CCN(C(=O)c2cnc(nc2)c2cnccc2)C1)C(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)C(C)C)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C19H20N6O/c1-12(2)17-15-11-25(7-5-16(15)23-24-17)19(26)14-9-21-18(22-10-14)13-4-3-6-20-8-13/h3-4,6,8-10,12H,5,7,11H2,1-2H3,(H,23,24)
• InChIKey: AMDIRKXKFYKUHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2-(pyridin-3-yl)pyrimidine
• IUPAC传统名: 5-{3-isopropyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-2-(pyridin-3-yl)pyrimidine
• 别名: 3-isopropyl-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: 14.406942
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5299517
• LogD (pH = 7.4): 1.5386404
• Log P: 1.5387524
• 摩尔折射率: 110.2387 cm^3
• 极化性: 37.39613 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: 0.78
• LOG S: -2.41
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 3