methyl 1-ethyl-5-[(oxan-4-yl)amino]-3-(oxolane-3-amido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 537993
• 分子式: C21H28N4O5
• 平均质量: 416.47082
• 单一同位素质量: 416.20597002
• SMILES: c1(c(c2c(n1CC)ncc(c2)NC1CCOCC1)NC(=O)C1COCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC)c2c(c1NC(=O)C1CCOC1)cc(cn2)NC1CCOCC1
• InChI: InChI=1S/C21H28N4O5/c1-3-25-18(21(27)28-2)17(24-20(26)13-4-7-30-12-13)16-10-15(11-22-19(16)25)23-14-5-8-29-9-6-14/h10-11,13-14,23H,3-9,12H2,1-2H3,(H,24,26)
• InChIKey: LGQWGGXGLRGCCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-ethyl-5-[(oxan-4-yl)amino]-3-(oxolane-3-amido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 1-ethyl-5-(oxan-4-ylamino)-3-(oxolane-3-amido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 1-ethyl-3-[(tetrahydro-3-furanylcarbonyl)amino]-5-(tetrahydro-2H-pyran-4-ylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.24764
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1699932
• LogD (pH = 7.4): 1.1795952
• Log P: 1.1797787
• 摩尔折射率: 114.0163 cm^3
• 极化性: 42.740112 Å^3
• 极化表面积: 103.71 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: 7
• 质子供体: 2
• Log P: 1.69
• LOG S: -4.64
• 极化表面积: 103.71 Å^2
• 可自由旋转的化学键: 5