methyl 3-(furan-2-amido)-1-methyl-5-{[4-(1H-pyrazol-1-yl)butan-2-yl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 387241
• 分子式: C22H24N6O4
• 平均质量: 436.46376
• 单一同位素质量: 436.18590328
• SMILES: c1(c(c2c(n1C)ncc(c2)NC(CCn1nccc1)C)NC(=O)c1occc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(C)c2c(c1NC(=O)c1ccco1)cc(cn2)NC(CCn1cccn1)C
• InChI: InChI=1S/C22H24N6O4/c1-14(7-10-28-9-5-8-24-28)25-15-12-16-18(26-21(29)17-6-4-11-32-17)19(22(30)31-3)27(2)20(16)23-13-15/h4-6,8-9,11-14,25H,7,10H2,1-3H3,(H,26,29)
• InChIKey: YCOOSSFJQYAKCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(furan-2-amido)-1-methyl-5-{[4-(1H-pyrazol-1-yl)butan-2-yl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(furan-2-amido)-1-methyl-5-{[4-(pyrazol-1-yl)butan-2-yl]amino}pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(2-furoylamino)-1-methyl-5-{[1-methyl-3-(1H-pyrazol-1-yl)propyl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3386526
• LogD (pH = 7.4): 2.3498032
• Log P: 2.3499768
• 摩尔折射率: 132.1345 cm^3
• 极化性: 44.52226 Å^3
• 极化表面积: 116.21 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 11.568348

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 3.05
• LOG S: -6.22
• 极化表面积: 116.21 Å^2
• 可自由旋转的化学键: 8