5-{5-[(diethylamino)methyl]-2-methylfuran-3-carbonyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 700475
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: N1(C(=O)c2c(oc(c2)CN(CC)CC)C)C(Cc2c(C1)nc[nH]2)C(=O)O
• Canonical SMILES: CCN(Cc1cc(c(o1)C)C(=O)N1Cc2nc[nH]c2CC1C(=O)O)CC
• InChI: InChI=1S/C18H24N4O4/c1-4-21(5-2)8-12-6-13(11(3)26-12)17(23)22-9-15-14(19-10-20-15)7-16(22)18(24)25/h6,10,16H,4-5,7-9H2,1-3H3,(H,19,20)(H,24,25)
• InChIKey: XIPBHDVGXXOJRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{5-[(diethylamino)methyl]-2-methylfuran-3-carbonyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-{5-[(diethylamino)methyl]-2-methylfuran-3-carbonyl}-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-{5-[(diethylamino)methyl]-2-methyl-3-furoyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3014753
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9031515
• LogD (pH = 7.4): -2.4278917
• Log P: -2.4174182
• 摩尔折射率: 96.6829 cm^3
• 极化性: 36.15814 Å^3
• 极化表面积: 102.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.48
• LOG S: -2.24
• 极化表面积: 102.67 Å^2
• 可自由旋转的化学键: 6