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

• ChemBase编号: 396175
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c12C(N(Cc3cnccc3)CCc1[nH]cn2)c1cc2c(OCCO2)cc1
• Canonical SMILES: c1ccc(cn1)CN1CCc2c(C1c1ccc3c(c1)OCCO3)nc[nH]2
• InChI: InChI=1S/C20H20N4O2/c1-2-14(11-21-6-1)12-24-7-5-16-19(23-13-22-16)20(24)15-3-4-17-18(10-15)26-9-8-25-17/h1-4,6,10-11,13,20H,5,7-9,12H2,(H,22,23)
• InChIKey: GKWICQYYNGSJRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.938936
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.62139076
• LogD (pH = 7.4): 1.5057244
• Log P: 1.5651952
• 摩尔折射率: 98.1018 cm^3
• 极化性: 37.81278 Å^3
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.61
• LOG S: -0.96
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 3