N-[(5-methylthiophen-2-yl)methyl]-2-(4-{pyrazolo[1,5-a]pyridine-7-carbonyl}morpholin-3-yl)acetamide

• ChemBase编号: 766722
• 分子式: C20H22N4O3S
• 平均质量: 398.47868
• 单一同位素质量: 398.14126158
• SMILES: c1(n2c(ccn2)ccc1)C(=O)N1C(CC(=O)NCc2sc(cc2)C)COCC1
• Canonical SMILES: O=C(CC1COCCN1C(=O)c1cccc2n1ncc2)NCc1ccc(s1)C
• InChI: InChI=1S/C20H22N4O3S/c1-14-5-6-17(28-14)12-21-19(25)11-16-13-27-10-9-23(16)20(26)18-4-2-3-15-7-8-22-24(15)18/h2-8,16H,9-13H2,1H3,(H,21,25)
• InChIKey: XMWDHCMYIVKTEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylthiophen-2-yl)methyl]-2-(4-{pyrazolo[1,5-a]pyridine-7-carbonyl}morpholin-3-yl)acetamide
• IUPAC传统名: N-[(5-methylthiophen-2-yl)methyl]-2-(4-{pyrazolo[1,5-a]pyridine-7-carbonyl}morpholin-3-yl)acetamide
• 别名: N-[(5-methyl-2-thienyl)methyl]-2-[4-(pyrazolo[1,5-a]pyridin-7-ylcarbonyl)-3-morpholinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.077339
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9773335
• LogD (pH = 7.4): 1.9773873
• Log P: 1.9773879
• 摩尔折射率: 117.5336 cm^3
• 极化性: 40.8916 Å^3
• 极化表面积: 75.94 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: 4
• 质子供体: 1
• Log P: 0.21
• LOG S: -3.59
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5