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

• ChemBase编号: 406697
• 分子式: C24H30N4O4S
• 平均质量: 470.5844
• 单一同位素质量: 470.19877646
• SMILES: c1(n(c2c(c1NC(=O)c1occc1)cc(NC1CCSCC1)cn2)CCC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCC(C)C)c2c(c1NC(=O)c1ccco1)cc(cn2)NC1CCSCC1
• InChI: InChI=1S/C24H30N4O4S/c1-15(2)6-9-28-21(24(30)31-3)20(27-23(29)19-5-4-10-32-19)18-13-17(14-25-22(18)28)26-16-7-11-33-12-8-16/h4-5,10,13-16,26H,6-9,11-12H2,1-3H3,(H,27,29)
• InChIKey: QZOBVZCBIOECOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(furan-2-amido)-1-(3-methylbutyl)-5-[(thian-4-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(furan-2-amido)-1-(3-methylbutyl)-5-(thian-4-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(2-furoylamino)-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: 11.551157
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.0974526
• LogD (pH = 7.4): 4.107282
• Log P: 4.1074395
• 摩尔折射率: 132.7332 cm^3
• 极化性: 49.709885 Å^3
• 极化表面积: 98.39 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.91
• LOG S: -7.2
• 极化表面积: 98.39 Å^2
• 可自由旋转的化学键: 7