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

• ChemBase编号: 343262
• 分子式: C23H28N4O4S
• 平均质量: 456.55782
• 单一同位素质量: 456.1831264
• SMILES: c1(c(c2c(n1CC(C)C)ncc(c2)NC1CCSCC1)NC(=O)c1cocc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC(C)C)c2c(c1NC(=O)c1ccoc1)cc(cn2)NC1CCSCC1
• InChI: InChI=1S/C23H28N4O4S/c1-14(2)12-27-20(23(29)30-3)19(26-22(28)15-4-7-31-13-15)18-10-17(11-24-21(18)27)25-16-5-8-32-9-6-16/h4,7,10-11,13-14,16,25H,5-6,8-9,12H2,1-3H3,(H,26,28)
• InChIKey: BWBROKAHEKGUEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(furan-3-amido)-1-(2-methylpropyl)-5-[(thian-4-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(furan-3-amido)-1-(2-methylpropyl)-5-(thian-4-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(3-furoylamino)-1-isobutyl-5-(tetrahydro-2H-thiopyran-4-ylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 12.134514
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.8108494
• LogD (pH = 7.4): 3.8206882
• Log P: 3.8208234
• 摩尔折射率: 128.1777 cm^3
• 极化性: 47.869858 Å^3
• 极化表面积: 98.39 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: 4.38
• LOG S: -6.41
• 极化表面积: 98.39 Å^2
• 可自由旋转的化学键: 6