4-(2,6-dimethylpyridin-3-yl)-2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}pyrimidine

• ChemBase编号: 423918
• 分子式: C17H18N6
• 平均质量: 306.36502
• 单一同位素质量: 306.15929461
• SMILES: c1(N2Cc3c([nH]cn3)CC2)nc(c2c(nc(cc2)C)C)ccn1
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C17H18N6/c1-11-3-4-13(12(2)21-11)14-5-7-18-17(22-14)23-8-6-15-16(9-23)20-10-19-15/h3-5,7,10H,6,8-9H2,1-2H3,(H,19,20)
• InChIKey: BHXUIGBEJDRETJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,6-dimethylpyridin-3-yl)-2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}pyrimidine
• IUPAC传统名: 4-(2,6-dimethylpyridin-3-yl)-2-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}pyrimidine
• 别名: 5-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.034371
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.03253696
• LogD (pH = 7.4): 1.2630292
• Log P: 1.3333721
• 摩尔折射率: 89.2299 cm^3
• 极化性: 34.386375 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.24
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 2