3-(2-methoxyphenyl)-5-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 442748
• 分子式: C21H20N6O2
• 平均质量: 388.4225
• 单一同位素质量: 388.16477391
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1Cc2c(n[nH]c2CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1n[nH]c2c1CN(CC2)C(=O)c1c(C)nc2n1cccn2
• InChI: InChI=1S/C21H20N6O2/c1-13-19(27-10-5-9-22-21(27)23-13)20(28)26-11-8-16-15(12-26)18(25-24-16)14-6-3-4-7-17(14)29-2/h3-7,9-10H,8,11-12H2,1-2H3,(H,24,25)
• InChIKey: GEPAWCZBECECLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyphenyl)-5-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 3-(2-methoxyphenyl)-5-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 3-(2-methoxyphenyl)-5-[(2-methylimidazo[1,2-a]pyrimidin-3-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]p

理论计算性质

JChem

• Acid pKa: 13.779583
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7917882
• LogD (pH = 7.4): 0.79190665
• Log P: 0.7919083
• 摩尔折射率: 110.9553 cm^3
• 极化性: 41.67532 Å^3
• 极化表面积: 88.41 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: 1.09
• LOG S: -2.96
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 3