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

• ChemBase编号: 338014
• 分子式: C22H19FN4O4
• 平均质量: 422.4090632
• 单一同位素质量: 422.13903333
• SMILES: c1(c(c2c(n1C)ncc(c2)NCc1cc(F)ccc1)NC(=O)c1occc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(C)c2c(c1NC(=O)c1ccco1)cc(cn2)NCc1cccc(c1)F
• InChI: InChI=1S/C22H19FN4O4/c1-27-19(22(29)30-2)18(26-21(28)17-7-4-8-31-17)16-10-15(12-25-20(16)27)24-11-13-5-3-6-14(23)9-13/h3-10,12,24H,11H2,1-2H3,(H,26,28)
• InChIKey: XFNOTOBPDRTNSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.568212
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5020318
• LogD (pH = 7.4): 3.5108926
• Log P: 3.5110362
• 摩尔折射率: 114.6869 cm^3
• 极化性: 41.937523 Å^3
• 极化表面积: 98.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.84
• LOG S: -6.56
• 极化表面积: 98.39 Å^2
• 可自由旋转的化学键: 6