3-{2-oxo-2-[4-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethyl}-3,4-dihydroquinazolin-4-one

• ChemBase编号: 433523
• 分子式: C21H18N6O2
• 平均质量: 386.40662
• 单一同位素质量: 386.14912385
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)N1C(c2c([nH]cn2)CC1)c1cnccc1
• Canonical SMILES: O=C(N1CCc2c(C1c1cccnc1)nc[nH]2)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C21H18N6O2/c28-18(11-26-13-25-16-6-2-1-5-15(16)21(26)29)27-9-7-17-19(24-12-23-17)20(27)14-4-3-8-22-10-14/h1-6,8,10,12-13,20H,7,9,11H2,(H,23,24)
• InChIKey: AJOMJONPTOTNJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-oxo-2-[4-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethyl}-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-{2-oxo-2-[4-(pyridin-3-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethyl}quinazolin-4-one
• 别名: 3-{2-oxo-2-[4-(3-pyridinyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]ethyl}-4(3H)-quinazolinone

理论计算性质

JChem

• Acid pKa: 12.331951
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.29898778
• LogD (pH = 7.4): 0.19199628
• Log P: 0.20423082
• 摩尔折射率: 108.04 cm^3
• 极化性: 39.78453 Å^3
• 极化表面积: 94.55 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: -0.08
• LOG S: -1.96
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 3