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

• ChemBase编号: 337757
• 分子式: C21H30N4O5
• 平均质量: 418.4867
• 单一同位素质量: 418.22162008
• SMILES: c1(c(c2c(n1CC)ncc(c2)NC(C(O)(C)C)C)NC(=O)C1COCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC)c2c(c1NC(=O)C1CCOC1)cc(cn2)NC(C(O)(C)C)C
• InChI: InChI=1S/C21H30N4O5/c1-6-25-17(20(27)29-5)16(24-19(26)13-7-8-30-11-13)15-9-14(10-22-18(15)25)23-12(2)21(3,4)28/h9-10,12-13,23,28H,6-8,11H2,1-5H3,(H,24,26)
• InChIKey: LNTSGGPQRWYJQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.247484
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.6350175
• LogD (pH = 7.4): 1.6420672
• Log P: 1.6422173
• 摩尔折射率: 115.3089 cm^3
• 极化性: 43.387405 Å^3
• 极化表面积: 114.71 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: 7
• 质子供体: 3
• Log P: 2.31
• LOG S: -5.17
• 极化表面积: 114.71 Å^2
• 可自由旋转的化学键: 6