5-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanoyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 832330
• 分子式: C16H18N4O4
• 平均质量: 330.33852
• 单一同位素质量: 330.13280508
• SMILES: N1(C(Cc2c(C1)nc[nH]2)C(=O)O)C(=O)CCn1c(=O)cccc1C
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1C(=O)CCn1c(C)cccc1=O
• InChI: InChI=1S/C16H18N4O4/c1-10-3-2-4-14(21)19(10)6-5-15(22)20-8-12-11(17-9-18-12)7-13(20)16(23)24/h2-4,9,13H,5-8H2,1H3,(H,17,18)(H,23,24)
• InChIKey: GLVOMLIAVUFCLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanoyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-[3-(2-methyl-6-oxopyridin-1-yl)propanoyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-[3-(6-methyl-2-oxopyridin-1(2H)-yl)propanoyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.578041
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4575477
• LogD (pH = 7.4): -3.6828487
• Log P: -2.3789225
• 摩尔折射率: 87.3333 cm^3
• 极化性: 32.16991 Å^3
• 极化表面积: 106.6 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: 5
• 质子供体: 2
• Log P: -0.82
• LOG S: -2.22
• 极化表面积: 108.29 Å^2
• 可自由旋转的化学键: 4