N-(4-methylphenyl)-3-oxo-3-[4-(pyridin-2-yl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propanamide

• ChemBase编号: 680627
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: N1(C(c2c(nc[nH]2)CC1)c1ncccc1)C(=O)CC(=O)Nc1ccc(cc1)C
• Canonical SMILES: O=C(CC(=O)N1CCc2c(C1c1ccccn1)[nH]cn2)Nc1ccc(cc1)C
• InChI: InChI=1S/C21H21N5O2/c1-14-5-7-15(8-6-14)25-18(27)12-19(28)26-11-9-16-20(24-13-23-16)21(26)17-4-2-3-10-22-17/h2-8,10,13,21H,9,11-12H2,1H3,(H,23,24)(H,25,27)
• InChIKey: PKRHMUCYBLUFRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methylphenyl)-3-oxo-3-[4-(pyridin-2-yl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propanamide
• IUPAC传统名: N-(4-methylphenyl)-3-oxo-3-[4-(pyridin-2-yl)-3H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propanamide
• 别名: N-(4-methylphenyl)-3-oxo-3-(4-pyridin-2-yl-3,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 12.044409
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0796391
• LogD (pH = 7.4): 1.6334572
• Log P: 1.6529605
• 摩尔折射率: 105.7774 cm^3
• 极化性: 39.91898 Å^3
• 极化表面积: 90.98 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: 4
• 质子供体: 2
• Log P: 0.37
• LOG S: -0.96
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 4