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

• ChemBase编号: 315678
• 分子式: C20H22N8
• 平均质量: 374.44228
• 单一同位素质量: 374.19674274
• SMILES: c1(C2N(Cc3n(ccn3)CC)CCc3c2nc[nH]3)n(c2ncccn2)ccc1
• Canonical SMILES: CCn1ccnc1CN1CCc2c(C1c1cccn1c1ncccn1)nc[nH]2
• InChI: InChI=1S/C20H22N8/c1-2-26-12-9-21-17(26)13-27-11-6-15-18(25-14-24-15)19(27)16-5-3-10-28(16)20-22-7-4-8-23-20/h3-5,7-10,12,14,19H,2,6,11,13H2,1H3,(H,24,25)
• InChIKey: YCUHVTJVPXPUIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{5-[(1-ethyl-1H-imidazol-2-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-ethylimidazol-2-yl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl}pyrrol-1-yl)pyrimidine
• 别名: 5-[(1-ethyl-1H-imidazol-2-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: 12.922739
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.16024756
• LogD (pH = 7.4): 1.3831888
• Log P: 1.441711
• 摩尔折射率: 117.4686 cm^3
• 极化性: 40.353096 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: 0.79
• LOG S: -1.6
• 极化表面积: 80.45 Å^2
• 可自由旋转的化学键: 5