2-(pyridin-2-yl)-5-[5-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]pyrimidine

• ChemBase编号: 700755
• 分子式: C21H19N7
• 平均质量: 369.42246
• 单一同位素质量: 369.17019364
• SMILES: c12C(N(Cc3ncccc3)CCc1[nH]cn2)c1cnc(nc1)c1ncccc1
• Canonical SMILES: c1ccc(nc1)CN1CCc2c(C1c1cnc(nc1)c1ccccn1)nc[nH]2
• InChI: InChI=1S/C21H19N7/c1-3-8-22-16(5-1)13-28-10-7-17-19(27-14-26-17)20(28)15-11-24-21(25-12-15)18-6-2-4-9-23-18/h1-6,8-9,11-12,14,20H,7,10,13H2,(H,26,27)
• InChIKey: RTSDRZBYMIVJAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-2-yl)-5-[5-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]pyrimidine
• IUPAC传统名: 2-(pyridin-2-yl)-5-[5-(pyridin-2-ylmethyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl]pyrimidine
• 别名: 5-(pyridin-2-ylmethyl)-4-(2-pyridin-2-ylpyrimidin-5-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.937601
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.795571
• LogD (pH = 7.4): 1.664087
• Log P: 1.714718
• 摩尔折射率: 116.1687 cm^3
• 极化性: 41.111824 Å^3
• 极化表面积: 83.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.04
• LOG S: -1.87
• 极化表面积: 83.48 Å^2
• 可自由旋转的化学键: 4