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

• ChemBase编号: 326516
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: c1(c(c2c(n1CC)ncc(c2)NC1CCC1)NC(=O)C1COCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC)c2c(c1NC(=O)C1CCOC1)cc(cn2)NC1CCC1
• InChI: InChI=1S/C20H26N4O4/c1-3-24-17(20(26)27-2)16(23-19(25)12-7-8-28-11-12)15-9-14(10-21-18(15)24)22-13-5-4-6-13/h9-10,12-13,22H,3-8,11H2,1-2H3,(H,23,25)
• InChIKey: PPKABCAMGNIGEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.24764
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1183553
• LogD (pH = 7.4): 2.1285348
• Log P: 2.1287258
• 摩尔折射率: 107.353 cm^3
• 极化性: 40.184837 Å^3
• 极化表面积: 94.48 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: 6
• 质子供体: 2
• Log P: 2.98
• LOG S: -5.11
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 5