N-ethyl-N-methyl-4-(3-{3-methyl-3H-imidazo[4,5-b]pyridin-2-yl}propanoyl)morpholine-2-carboxamide

• ChemBase编号: 362043
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: n1(c(nc2c1nccc2)CCC(=O)N1CC(C(=O)N(CC)C)OCC1)C
• Canonical SMILES: CCN(C(=O)C1OCCN(C1)C(=O)CCc1nc2c(n1C)nccc2)C
• InChI: InChI=1S/C18H25N5O3/c1-4-21(2)18(25)14-12-23(10-11-26-14)16(24)8-7-15-20-13-6-5-9-19-17(13)22(15)3/h5-6,9,14H,4,7-8,10-12H2,1-3H3
• InChIKey: XACVPJXPUOPQSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-methyl-4-(3-{3-methyl-3H-imidazo[4,5-b]pyridin-2-yl}propanoyl)morpholine-2-carboxamide
• IUPAC传统名: N-ethyl-N-methyl-4-(3-{3-methylimidazo[4,5-b]pyridin-2-yl}propanoyl)morpholine-2-carboxamide
• 别名: N-ethyl-N-methyl-4-[3-(3-methyl-3H-imidazo[4,5-b]pyridin-2-yl)propanoyl]-2-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 17.669762
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.31028965
• LogD (pH = 7.4): -0.31003988
• Log P: -0.3100367
• 摩尔折射率: 95.8791 cm^3
• 极化性: 37.51832 Å^3
• 极化表面积: 80.56 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: 0
• Log P: 0.17
• LOG S: -3.28
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 5