methyl 5-[(2,2-dimethylpropyl)amino]-3-acetamido-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 316263
• 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(NCC(C)(C)C)cn2)CC1OCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC2CCCO2)c2c(c1NC(=O)C)cc(cn2)NCC(C)(C)C
• InChI: InChI=1S/C21H30N4O4/c1-13(26)24-17-16-9-14(23-12-21(2,3)4)10-22-19(16)25(18(17)20(27)28-5)11-15-7-6-8-29-15/h9-10,15,23H,6-8,11-12H2,1-5H3,(H,24,26)
• InChIKey: UVVNDZIIHSLREX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(2,2-dimethylpropyl)amino]-3-acetamido-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-[(2,2-dimethylpropyl)amino]-3-acetamido-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(acetylamino)-5-[(2,2-dimethylpropyl)amino]-1-(tetrahydro-2-furanylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.465236
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7592373
• LogD (pH = 7.4): 2.770156
• Log P: 2.770333
• 摩尔折射率: 113.1935 cm^3
• 极化性: 42.74126 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: 3.68
• LOG S: -5.97
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 7