2-[4-(3-{3-methyl-3H-imidazo[4,5-b]pyridin-2-yl}propanoyl)morpholin-3-yl]acetamide

• ChemBase编号: 357321
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: n1(c(nc2c1nccc2)CCC(=O)N1C(CC(=O)N)COCC1)C
• Canonical SMILES: NC(=O)CC1COCCN1C(=O)CCc1nc2c(n1C)nccc2
• InChI: InChI=1S/C16H21N5O3/c1-20-14(19-12-3-2-6-18-16(12)20)4-5-15(23)21-7-8-24-10-11(21)9-13(17)22/h2-3,6,11H,4-5,7-10H2,1H3,(H2,17,22)
• InChIKey: IFNRRWPGQHNYRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3-{3-methyl-3H-imidazo[4,5-b]pyridin-2-yl}propanoyl)morpholin-3-yl]acetamide
• IUPAC传统名: 2-[4-(3-{3-methylimidazo[4,5-b]pyridin-2-yl}propanoyl)morpholin-3-yl]acetamide
• 别名: 2-{4-[3-(3-methyl-3H-imidazo[4,5-b]pyridin-2-yl)propanoyl]-3-morpholinyl}acetamide

理论计算性质

JChem

• Acid pKa: 16.05225
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0296263
• LogD (pH = 7.4): -1.0293765
• Log P: -1.0293733
• 摩尔折射率: 85.9614 cm^3
• 极化性: 33.85004 Å^3
• 极化表面积: 103.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.87
• LOG S: -2.18
• 极化表面积: 103.34 Å^2
• 可自由旋转的化学键: 5