methyl 3-(2-methoxyacetamido)-1-(3-methylbutyl)-5-[(thian-4-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 470833
• 分子式: C22H32N4O4S
• 平均质量: 448.57888
• 单一同位素质量: 448.21442652
• SMILES: c1(n(c2c(c1NC(=O)COC)cc(NC1CCSCC1)cn2)CCC(C)C)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c2cc(cnc2n(c1C(=O)OC)CCC(C)C)NC1CCSCC1
• InChI: InChI=1S/C22H32N4O4S/c1-14(2)5-8-26-20(22(28)30-4)19(25-18(27)13-29-3)17-11-16(12-23-21(17)26)24-15-6-9-31-10-7-15/h11-12,14-15,24H,5-10,13H2,1-4H3,(H,25,27)
• InChIKey: FQPRAHNGORDUGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-methoxyacetamido)-1-(3-methylbutyl)-5-[(thian-4-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(2-methoxyacetamido)-1-(3-methylbutyl)-5-(thian-4-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-[(methoxyacetyl)amino]-1-(3-methylbutyl)-5-(tetrahydro-2H-thiopyran-4-ylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.759873
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0088344
• LogD (pH = 7.4): 3.0185883
• Log P: 3.0188968
• 摩尔折射率: 126.1252 cm^3
• 极化性: 47.643616 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: 3.9
• LOG S: -6.27
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 7