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

• ChemBase编号: 645581
• 分子式: C17H18N6O
• 平均质量: 322.36442
• 单一同位素质量: 322.15420923
• SMILES: c1(N2Cc3c([nH]cn3)CC2)c(c(ncn1)Oc1c(nccc1)C)C
• Canonical SMILES: Cc1c(ncnc1N1CCc2c(C1)nc[nH]2)Oc1cccnc1C
• InChI: InChI=1S/C17H18N6O/c1-11-16(23-7-5-13-14(8-23)20-9-19-13)21-10-22-17(11)24-15-4-3-6-18-12(15)2/h3-4,6,9-10H,5,7-8H2,1-2H3,(H,19,20)
• InChIKey: CUYYTQHUTMCZGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 1.6289519
• Log P: 1.6927638
• 摩尔折射率: 91.8372 cm^3
• 极化性: 33.77372 Å^3
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.035458
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6124579

Provided by Chembridge

• Log P: 2.52
• LOG S: -3.7
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1