5-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 714459
• 分子式: C17H20N4O5
• 平均质量: 360.3645
• 单一同位素质量: 360.14336976
• SMILES: N1(C(=O)c2cc(oc2)CN2CCOCC2)C(Cc2c(C1)nc[nH]2)C(=O)O
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1C(=O)c1coc(c1)CN1CCOCC1
• InChI: InChI=1S/C17H20N4O5/c22-16(11-5-12(26-9-11)7-20-1-3-25-4-2-20)21-8-14-13(18-10-19-14)6-15(21)17(23)24/h5,9-10,15H,1-4,6-8H2,(H,18,19)(H,23,24)
• InChIKey: MWQCCSMMURQZEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-[5-(4-morpholinylmethyl)-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: 3.1753345
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.5435095
• LogD (pH = 7.4): -3.4437175
• Log P: -2.5202882
• 摩尔折射率: 91.1105 cm^3
• 极化性: 34.43238 Å^3
• 极化表面积: 111.9 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: 7
• 质子供体: 2
• Log P: -1.84
• LOG S: -1.57
• 极化表面积: 111.9 Å^2
• 可自由旋转的化学键: 4