1-(8-methyl-3-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}imidazo[1,2-a]pyridine-2-carbonyl)piperidine

• ChemBase编号: 399595
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN1Cc2c(n[nH]c2)CC1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1CCc3c(C1)c[nH]n3)cccc2C)N1CCCCC1
• InChI: InChI=1S/C21H26N6O/c1-15-6-5-10-27-18(14-25-11-7-17-16(13-25)12-22-24-17)19(23-20(15)27)21(28)26-8-3-2-4-9-26/h5-6,10,12H,2-4,7-9,11,13-14H2,1H3,(H,22,24)
• InChIKey: ICBOMEUAUYCGEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(8-methyl-3-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}imidazo[1,2-a]pyridine-2-carbonyl)piperidine
• IUPAC传统名: 1-(8-methyl-3-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}imidazo[1,2-a]pyridine-2-carbonyl)piperidine
• 别名: 5-{[8-methyl-2-(piperidin-1-ylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.783993
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.82706785
• LogD (pH = 7.4): 1.7266897
• Log P: 1.7669467
• 摩尔折射率: 111.0714 cm^3
• 极化性: 40.853313 Å^3
• 极化表面积: 69.53 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: 4
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.66
• 极化表面积: 69.53 Å^2
• 可自由旋转的化学键: 3