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

• ChemBase编号: 545403
• 分子式: C21H26N4O5
• 平均质量: 414.45494
• 单一同位素质量: 414.19031995
• SMILES: c1(c(c2c(n1CC(C)C)ncc(c2)NC(CO)C)NC(=O)c1cocc1)C(=O)OC
• Canonical SMILES: OCC(Nc1cnc2c(c1)c(NC(=O)c1ccoc1)c(n2CC(C)C)C(=O)OC)C
• InChI: InChI=1S/C21H26N4O5/c1-12(2)9-25-18(21(28)29-4)17(24-20(27)14-5-6-30-11-14)16-7-15(8-22-19(16)25)23-13(3)10-26/h5-8,11-13,23,26H,9-10H2,1-4H3,(H,24,27)
• InChIKey: YSGUUNYXNFQUSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.133892
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.6870234
• LogD (pH = 7.4): 2.6945317
• Log P: 2.6946363
• 摩尔折射率: 114.4357 cm^3
• 极化性: 42.49968 Å^3
• 极化表面积: 118.62 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: 7
• 质子供体: 3
• Log P: 3.25
• LOG S: -4.8
• 极化表面积: 118.62 Å^2
• 可自由旋转的化学键: 7