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

• ChemBase编号: 427744
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: c1(c(c2c(n1C)ncc(c2)NCCC(C)C)NC(=O)c1occc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(C)c2c(c1NC(=O)c1ccco1)cc(cn2)NCCC(C)C
• InChI: InChI=1S/C20H24N4O4/c1-12(2)7-8-21-13-10-14-16(23-19(25)15-6-5-9-28-15)17(20(26)27-4)24(3)18(14)22-11-13/h5-6,9-12,21H,7-8H2,1-4H3,(H,23,25)
• InChIKey: HGABVFORSBCQBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(furan-2-amido)-1-methyl-5-[(3-methylbutyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(furan-2-amido)-1-methyl-5-[(3-methylbutyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(2-furoylamino)-1-methyl-5-[(3-methylbutyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.568648
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2414768
• LogD (pH = 7.4): 3.2545795
• Log P: 3.2547793
• 摩尔折射率: 108.2801 cm^3
• 极化性: 40.0194 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: 4.23
• LOG S: -5.88
• 极化表面积: 98.39 Å^2
• 可自由旋转的化学键: 6