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

• ChemBase编号: 388574
• 分子式: C22H20N6O
• 平均质量: 384.4338
• 单一同位素质量: 384.16985929
• SMILES: c12C(N(CCc1[nH]cn2)Cc1ccc(Oc2ncccn2)cc1)c1cnccc1
• Canonical SMILES: c1cnc(nc1)Oc1ccc(cc1)CN1CCc2c(C1c1cccnc1)nc[nH]2
• InChI: InChI=1S/C22H20N6O/c1-3-17(13-23-9-1)21-20-19(26-15-27-20)8-12-28(21)14-16-4-6-18(7-5-16)29-22-24-10-2-11-25-22/h1-7,9-11,13,15,21H,8,12,14H2,(H,26,27)
• InChIKey: XGYHCQPNTUCBOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.9382925
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3218868
• LogD (pH = 7.4): 2.2433758
• Log P: 2.3076255
• 摩尔折射率: 109.9955 cm^3
• 极化性: 42.05117 Å^3
• 极化表面积: 79.82 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: 6
• 质子供体: 1
• Log P: 0.66
• LOG S: -1.27
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 5