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

• ChemBase编号: 475444
• 分子式: C21H30N4O4
• 平均质量: 402.4873
• 单一同位素质量: 402.22670546
• SMILES: c1(c(c2c(n1CC)ncc(c2)NCCC(C)C)NC(=O)C1COCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC)c2c(c1NC(=O)C1CCOC1)cc(cn2)NCCC(C)C
• InChI: InChI=1S/C21H30N4O4/c1-5-25-18(21(27)28-4)17(24-20(26)14-7-9-29-12-14)16-10-15(11-23-19(16)25)22-8-6-13(2)3/h10-11,13-14,22H,5-9,12H2,1-4H3,(H,24,26)
• InChIKey: FYCXGUKTVUWDFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.247654
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8169346
• LogD (pH = 7.4): 2.829291
• Log P: 2.8295107
• 摩尔折射率: 113.963 cm^3
• 极化性: 42.741398 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.05
• LOG S: -5.57
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 6