5-[3-methyl-4-(morpholin-4-yl)benzoyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 718986
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: N1(C(=O)c2cc(c(N3CCOCC3)cc2)C)C(Cc2c(C1)nc[nH]2)C(=O)O
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1C(=O)c1ccc(c(c1)C)N1CCOCC1
• InChI: InChI=1S/C19H22N4O4/c1-12-8-13(2-3-16(12)22-4-6-27-7-5-22)18(24)23-10-15-14(20-11-21-15)9-17(23)19(25)26/h2-3,8,11,17H,4-7,9-10H2,1H3,(H,20,21)(H,25,26)
• InChIKey: DRVQFJMOFOBTKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-methyl-4-(morpholin-4-yl)benzoyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-[3-methyl-4-(morpholin-4-yl)benzoyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-(3-methyl-4-morpholin-4-ylbenzoyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3854506
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.5925436
• LogD (pH = 7.4): -1.8159394
• Log P: -0.51579314
• 摩尔折射率: 99.6467 cm^3
• 极化性: 37.021282 Å^3
• 极化表面积: 98.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.69
• LOG S: -2.62
• 极化表面积: 98.76 Å^2
• 可自由旋转的化学键: 3