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

• ChemBase编号: 561882
• 分子式: C21H30N4O4S
• 平均质量: 434.5523
• 单一同位素质量: 434.19877646
• SMILES: c1(n(c2c(c1NC(=O)COC)cc(NC1CCSC1)cn2)CCC(C)C)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c2cc(cnc2n(c1C(=O)OC)CCC(C)C)NC1CCSC1
• InChI: InChI=1S/C21H30N4O4S/c1-13(2)5-7-25-19(21(27)29-4)18(24-17(26)11-28-3)16-9-15(10-22-20(16)25)23-14-6-8-30-12-14/h9-10,13-14,23H,5-8,11-12H2,1-4H3,(H,24,26)
• InChIKey: YFDBVMAMNQZOCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-methoxyacetamido)-1-(3-methylbutyl)-5-[(thiolan-3-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(2-methoxyacetamido)-1-(3-methylbutyl)-5-(thiolan-3-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-[(methoxyacetyl)amino]-1-(3-methylbutyl)-5-(tetrahydro-3-thienylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.7598715
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7940857
• LogD (pH = 7.4): 2.8027356
• Log P: 2.8030298
• 摩尔折射率: 121.4138 cm^3
• 极化性: 45.80715 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.74
• LOG S: -5.97
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 7