5-{5-[(4-methylpiperidin-1-yl)methyl]furan-2-carbonyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase编号: 338543
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: N1(C(c2c([nH]cn2)CC1)C(=O)O)C(=O)c1oc(cc1)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1ccc(o1)C(=O)N1CCc2c(C1C(=O)O)nc[nH]2
• InChI: InChI=1S/C19H24N4O4/c1-12-4-7-22(8-5-12)10-13-2-3-15(27-13)18(24)23-9-6-14-16(21-11-20-14)17(23)19(25)26/h2-3,11-12,17H,4-10H2,1H3,(H,20,21)(H,25,26)
• InChIKey: VMAVRIDYPNBSNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{5-[(4-methylpiperidin-1-yl)methyl]furan-2-carbonyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC传统名: 5-{5-[(4-methylpiperidin-1-yl)methyl]furan-2-carbonyl}-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• 别名: 5-{5-[(4-methyl-1-piperidinyl)methyl]-2-furoyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.874862
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4032452
• LogD (pH = 7.4): -1.9784108
• Log P: -1.948833
• 摩尔折射率: 98.7543 cm^3
• 极化性: 37.3483 Å^3
• 极化表面积: 102.67 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: 6
• 质子供体: 2
• Log P: 0.08
• LOG S: -3.29
• 极化表面积: 102.67 Å^2
• 可自由旋转的化学键: 4