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

• ChemBase编号: 763931
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: N1(C(c2c([nH]cn2)CC1)c1ccncc1)Cc1c(nc2c(c1)cccc2)OC
• Canonical SMILES: COc1nc2ccccc2cc1CN1CCc2c(C1c1ccncc1)nc[nH]2
• InChI: InChI=1S/C22H21N5O/c1-28-22-17(12-16-4-2-3-5-18(16)26-22)13-27-11-8-19-20(25-14-24-19)21(27)15-6-9-23-10-7-15/h2-7,9-10,12,14,21H,8,11,13H2,1H3,(H,24,25)
• InChIKey: PRLRSDICXZURFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.938933
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7502226
• LogD (pH = 7.4): 2.5926387
• Log P: 2.6465037
• 摩尔折射率: 107.8424 cm^3
• 极化性: 42.664597 Å^3
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.28
• LOG S: -0.69
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 4