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

• ChemBase编号: 439191
• 分子式: C21H30N4O4
• 平均质量: 402.4873
• 单一同位素质量: 402.22670546
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NC1CCOCC1)cn2)CCC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCC(C)C)c2c(c1NC(=O)C)cc(cn2)NC1CCOCC1
• InChI: InChI=1S/C21H30N4O4/c1-13(2)5-8-25-19(21(27)28-4)18(23-14(3)26)17-11-16(12-22-20(17)25)24-15-6-9-29-10-7-15/h11-13,15,24H,5-10H2,1-4H3,(H,23,26)
• InChIKey: PZFSGIQSUKHTEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.467288
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.291804
• LogD (pH = 7.4): 2.3013847
• Log P: 2.3015442
• 摩尔折射率: 113.6942 cm^3
• 极化性: 42.74132 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: 3.2
• LOG S: -5.43
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 6