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

• ChemBase编号: 625634
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: c12c(n[nH]c2CCN(C(=O)c2nc(nc(c2)OC)OC)C1)C(CCC)C
• Canonical SMILES: CCCC(c1n[nH]c2c1CN(CC2)C(=O)c1cc(OC)nc(n1)OC)C
• InChI: InChI=1S/C18H25N5O3/c1-5-6-11(2)16-12-10-23(8-7-13(12)21-22-16)17(24)14-9-15(25-3)20-18(19-14)26-4/h9,11H,5-8,10H2,1-4H3,(H,21,22)
• InChIKey: CPDVLHJQZHWFKH-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]pyridine-5-carbonyl]pyrimidine
• IUPAC传统名: 2,4-dimethoxy-6-[3-(pentan-2-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrimidine
• 别名: 5-[(2,6-dimethoxypyrimidin-4-yl)carbonyl]-3-(1-methylbutyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.389754
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7148957
• LogD (pH = 7.4): 2.7153482
• Log P: 2.7153542
• 摩尔折射率: 99.0004 cm^3
• 极化性: 36.798977 Å^3
• 极化表面积: 93.23 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: 2.99
• LOG S: -4.37
• 极化表面积: 93.23 Å^2
• 可自由旋转的化学键: 6