5-{imidazo[1,2-a]pyrimidin-6-ylmethyl}-3-(2-methylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 699243
• 分子式: C20H20N6
• 平均质量: 344.413
• 单一同位素质量: 344.17494467
• SMILES: c12c(n[nH]c1CCN(C2)Cc1cn2c(nc1)ncc2)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1n[nH]c2c1CN(CC2)Cc1cnc2n(c1)ccn2
• InChI: InChI=1S/C20H20N6/c1-14-4-2-3-5-16(14)19-17-13-25(8-6-18(17)23-24-19)11-15-10-22-20-21-7-9-26(20)12-15/h2-5,7,9-10,12H,6,8,11,13H2,1H3,(H,23,24)
• InChIKey: CPUHLSWKPTVRDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{imidazo[1,2-a]pyrimidin-6-ylmethyl}-3-(2-methylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 5-{imidazo[1,2-a]pyrimidin-6-ylmethyl}-3-(2-methylphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 5-(imidazo[1,2-a]pyrimidin-6-ylmethyl)-3-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.405187
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.1300933
• LogD (pH = 7.4): 1.7405628
• Log P: 2.055034
• 摩尔折射率: 104.7352 cm^3
• 极化性: 39.621067 Å^3
• 极化表面积: 62.11 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: 2.15
• LOG S: -2.54
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 3