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

• ChemBase编号: 374071
• 分子式: C20H19ClN4O2
• 平均质量: 382.84346
• 单一同位素质量: 382.11965355
• SMILES: N1(C(c2c([nH]cn2)CC1)c1cnc(cc1)Cl)Cc1cc2c(cc1C)OCO2
• Canonical SMILES: Clc1ccc(cn1)C1N(CCc2c1nc[nH]2)Cc1cc2OCOc2cc1C
• InChI: InChI=1S/C20H19ClN4O2/c1-12-6-16-17(27-11-26-16)7-14(12)9-25-5-4-15-19(24-10-23-15)20(25)13-2-3-18(21)22-8-13/h2-3,6-8,10,20H,4-5,9,11H2,1H3,(H,23,24)
• InChIKey: NNHSFKBNQUJKQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-5-{5-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}pyridine
• IUPAC传统名: 2-chloro-5-{5-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl}pyridine
• 别名: 4-(6-chloropyridin-3-yl)-5-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-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): 2.1155148
• LogD (pH = 7.4): 2.957701
• Log P: 3.0129395
• 摩尔折射率: 103.8186 cm^3
• 极化性: 39.676662 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: 1.94
• LOG S: -2.64
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 3