2,4-dimethoxy-6-[3-(pentan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-1,3,5-triazine

• ChemBase编号: 729422
• 分子式: C16H24N6O2
• 平均质量: 332.40076
• 单一同位素质量: 332.19607404
• SMILES: c12c(n[nH]c1CCN(c1nc(nc(n1)OC)OC)C2)C(CCC)C
• Canonical SMILES: CCCC(c1n[nH]c2c1CN(CC2)c1nc(OC)nc(n1)OC)C
• InChI: InChI=1S/C16H24N6O2/c1-5-6-10(2)13-11-9-22(8-7-12(11)20-21-13)14-17-15(23-3)19-16(18-14)24-4/h10H,5-9H2,1-4H3,(H,20,21)
• InChIKey: QAZOITLOBQGFRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethoxy-6-[3-(pentan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-1,3,5-triazine
• IUPAC传统名: 2,4-dimethoxy-6-[3-(pentan-2-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-1,3,5-triazine
• 别名: 5-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3-(1-methylbutyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.70675
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.7074258
• LogD (pH = 7.4): 3.7086506
• Log P: 3.7086663
• 摩尔折射率: 94.307 cm^3
• 极化性: 34.1301 Å^3
• 极化表面积: 89.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.87
• LOG S: -4.93
• 极化表面积: 89.05 Å^2
• 可自由旋转的化学键: 6