methyl 5-({5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}carbamoyl)-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxylate

• ChemBase编号: 433490
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)OC)C(=O)Nc1n2c(nc1)CCCC2
• Canonical SMILES: COC(=O)c1cn(cc(c1=O)C(=O)Nc1cnc2n1CCCC2)C(C)C
• InChI: InChI=1S/C18H22N4O4/c1-11(2)21-9-12(16(23)13(10-21)18(25)26-3)17(24)20-15-8-19-14-6-4-5-7-22(14)15/h8-11H,4-7H2,1-3H3,(H,20,24)
• InChIKey: NXXCQKJGKIWFCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-({5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}carbamoyl)-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxylate
• IUPAC传统名: methyl 5-({5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}carbamoyl)-1-isopropyl-4-oxopyridine-3-carboxylate
• 别名: methyl 1-isopropyl-4-oxo-5-[(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-ylamino)carbonyl]-1,4-dihydropyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 13.357067
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.74498284
• LogD (pH = 7.4): 1.3790653
• Log P: 1.4073315
• 摩尔折射率: 96.3153 cm^3
• 极化性: 35.913376 Å^3
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.14
• LOG S: -3.24
• 极化表面积: 95.22 Å^2
• 可自由旋转的化学键: 5