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

• ChemBase编号: 447942
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1Cc2c(c3c(oc(c3)C)C)n[nH]c2CC1
• Canonical SMILES: Cc1oc(c(c1)c1n[nH]c2c1CN(CC2)C(=O)c1c(C)nc2n1cccn2)C
• InChI: InChI=1S/C20H20N6O2/c1-11-9-14(13(3)28-11)17-15-10-25(8-5-16(15)23-24-17)19(27)18-12(2)22-20-21-6-4-7-26(18)20/h4,6-7,9H,5,8,10H2,1-3H3,(H,23,24)
• InChIKey: UBXUGHXWLCZBQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.638041
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.48883063
• LogD (pH = 7.4): 0.48894602
• Log P: 0.48894775
• 摩尔折射率: 107.3049 cm^3
• 极化性: 39.566166 Å^3
• 极化表面积: 92.32 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.49
• LOG S: -3.22
• 极化表面积: 92.32 Å^2
• 可自由旋转的化学键: 2