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

• ChemBase编号: 324946
• 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)NCC(C)(C)C)NC(=O)C1COCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC)c2c(c1NC(=O)C1CCOC1)cc(cn2)NCC(C)(C)C
• InChI: InChI=1S/C21H30N4O4/c1-6-25-17(20(27)28-5)16(24-19(26)13-7-8-29-11-13)15-9-14(10-22-18(15)25)23-12-21(2,3)4/h9-10,13,23H,6-8,11-12H2,1-5H3,(H,24,26)
• InChIKey: HCPFSQNHECDODD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.247652
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8291352
• LogD (pH = 7.4): 2.8406875
• Log P: 2.8408966
• 摩尔折射率: 113.6831 cm^3
• 极化性: 42.741386 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: 3.92
• LOG S: -5.54
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 6