4-[5-(pyridin-3-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]quinoline

• ChemBase编号: 504852
• 分子式: C21H19N5
• 平均质量: 341.40906
• 单一同位素质量: 341.16404563
• SMILES: c12C(N(Cc3cnccc3)CCc1[nH]cn2)c1c2c(ncc1)cccc2
• Canonical SMILES: c1ccc(cn1)CN1CCc2c(C1c1ccnc3c1cccc3)nc[nH]2
• InChI: InChI=1S/C21H19N5/c1-2-6-18-16(5-1)17(7-10-23-18)21-20-19(24-14-25-20)8-11-26(21)13-15-4-3-9-22-12-15/h1-7,9-10,12,14,21H,8,11,13H2,(H,24,25)
• InChIKey: DYNXBUMRNYERBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.938673
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2451338
• LogD (pH = 7.4): 2.148491
• Log P: 2.2097173
• 摩尔折射率: 101.0657 cm^3
• 极化性: 40.174812 Å^3
• 极化表面积: 57.7 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: 4
• 质子供体: 1
• Log P: 0.81
• LOG S: -1.08
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3