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

• ChemBase编号: 785591
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: n1(c(nc2c1nccc2)CNC(=O)CC1NCCOC1)CCC(C)C
• Canonical SMILES: CC(CCn1c(CNC(=O)CC2COCCN2)nc2c1nccc2)C
• InChI: InChI=1S/C18H27N5O2/c1-13(2)5-8-23-16(22-15-4-3-6-20-18(15)23)11-21-17(24)10-14-12-25-9-7-19-14/h3-4,6,13-14,19H,5,7-12H2,1-2H3,(H,21,24)
• InChIKey: WSMVPESHYFGMIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.78111
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.440645
• LogD (pH = 7.4): 0.27603093
• Log P: 0.8483992
• 摩尔折射率: 94.9057 cm^3
• 极化性: 37.80758 Å^3
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.33
• LOG S: -3.31
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 7