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

• ChemBase编号: 689702
• 分子式: C20H18N4OS
• 平均质量: 362.44812
• 单一同位素质量: 362.12013222
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2)CN1C(c2c([nH]cn2)CC1)c1sccc1
• Canonical SMILES: O=c1[nH]c2ccccc2cc1CN1CCc2c(C1c1cccs1)nc[nH]2
• InChI: InChI=1S/C20H18N4OS/c25-20-14(10-13-4-1-2-5-15(13)23-20)11-24-8-7-16-18(22-12-21-16)19(24)17-6-3-9-26-17/h1-6,9-10,12,19H,7-8,11H2,(H,21,22)(H,23,25)
• InChIKey: UVOIKEFYODFYSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.836788
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4286358
• LogD (pH = 7.4): 2.581394
• Log P: 2.688642
• 摩尔折射率: 104.7283 cm^3
• 极化性: 38.884026 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 2.26
• LOG S: -3.77
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 3