methyl 1-ethyl-5-{[(5-methylthiophen-2-yl)methyl]amino}-3-(oxolane-3-amido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 320974
• 分子式: C22H26N4O4S
• 平均质量: 442.53124
• 单一同位素质量: 442.16747633
• SMILES: c1(c(c2c(n1CC)ncc(c2)NCc1sc(cc1)C)NC(=O)C1COCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC)c2c(c1NC(=O)C1CCOC1)cc(cn2)NCc1ccc(s1)C
• InChI: InChI=1S/C22H26N4O4S/c1-4-26-19(22(28)29-3)18(25-21(27)14-7-8-30-12-14)17-9-15(10-24-20(17)26)23-11-16-6-5-13(2)31-16/h5-6,9-10,14,23H,4,7-8,11-12H2,1-3H3,(H,25,27)
• InChIKey: YYOKXMLVDDMGAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-ethyl-5-{[(5-methylthiophen-2-yl)methyl]amino}-3-(oxolane-3-amido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 1-ethyl-5-{[(5-methylthiophen-2-yl)methyl]amino}-3-(oxolane-3-amido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 1-ethyl-5-{[(5-methyl-2-thienyl)methyl]amino}-3-[(tetrahydro-3-furanylcarbonyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.247633
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.4943495
• LogD (pH = 7.4): 3.5016544
• Log P: 3.501808
• 摩尔折射率: 122.0996 cm^3
• 极化性: 45.405396 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.65
• LOG S: -6.46
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 6