methyl 3-(2-methoxyacetamido)-1-methyl-5-[(2-methylpropyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 354878
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: c1(c(c2c(n1C)ncc(c2)NCC(C)C)NC(=O)COC)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c2cc(NCC(C)C)cnc2n(c1C(=O)OC)C
• InChI: InChI=1S/C17H24N4O4/c1-10(2)7-18-11-6-12-14(20-13(22)9-24-4)15(17(23)25-5)21(3)16(12)19-8-11/h6,8,10,18H,7,9H2,1-5H3,(H,20,22)
• InChIKey: HJSGJVPDLGTTHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-methoxyacetamido)-1-methyl-5-[(2-methylpropyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(2-methoxyacetamido)-1-methyl-5-[(2-methylpropyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-(isobutylamino)-3-[(methoxyacetyl)amino]-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

Provided by Chembridge

• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 2
• Log P: 2.69
• LOG S: -4.62

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 10.762468
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.786618
• LogD (pH = 7.4): 1.799276
• Log P: 1.7996217
• 摩尔折射率: 96.9941 cm^3
• 极化性: 36.118908 Å^3
• 极化表面积: 94.48 Å^2