2-(2-{5-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1H-pyrrol-1-yl)pyrimidine

• ChemBase编号: 526408
• 分子式: C20H22N8
• 平均质量: 374.44228
• 单一同位素质量: 374.19674274
• SMILES: c1(C2c3c([nH]cn3)CCN2Cc2cn(nc2)CC)n(c2ncccn2)ccc1
• Canonical SMILES: CCn1ncc(c1)CN1CCc2c(C1c1cccn1c1ncccn1)nc[nH]2
• InChI: InChI=1S/C20H22N8/c1-2-27-13-15(11-25-27)12-26-10-6-16-18(24-14-23-16)19(26)17-5-3-9-28(17)20-21-7-4-8-22-20/h3-5,7-9,11,13-14,19H,2,6,10,12H2,1H3,(H,23,24)
• InChIKey: OYBYKSGYFXDPFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{5-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1H-pyrrol-1-yl)pyrimidine
• IUPAC传统名: 2-(2-{5-[(1-ethylpyrazol-4-yl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl}pyrrol-1-yl)pyrimidine
• 别名: 5-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-(1-pyrimidin-2-yl-1H-pyrrol-2-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.922774
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8691584
• LogD (pH = 7.4): 1.6443012
• Log P: 1.6911986
• 摩尔折射率: 129.1935 cm^3
• 极化性: 40.34564 Å^3
• 极化表面积: 80.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.11
• LOG S: -2.33
• 极化表面积: 80.45 Å^2
• 可自由旋转的化学键: 5