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

• ChemBase编号: 410924
• 分子式: C23H22N4O4
• 平均质量: 418.44518
• 单一同位素质量: 418.1641052
• SMILES: c1(c(c2c(n1C)ncc(c2)NCc1cc(ccc1)C)NC(=O)c1occc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(C)c2c(c1NC(=O)c1ccco1)cc(cn2)NCc1cccc(c1)C
• InChI: InChI=1S/C23H22N4O4/c1-14-6-4-7-15(10-14)12-24-16-11-17-19(26-22(28)18-8-5-9-31-18)20(23(29)30-3)27(2)21(17)25-13-16/h4-11,13,24H,12H2,1-3H3,(H,26,28)
• InChIKey: NWERAHNEHNHOGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(furan-2-amido)-1-methyl-5-{[(3-methylphenyl)methyl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(furan-2-amido)-1-methyl-5-{[(3-methylphenyl)methyl]amino}pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(2-furoylamino)-1-methyl-5-[(3-methylbenzyl)amino]-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): 3.8727403
• LogD (pH = 7.4): 3.881612
• Log P: 3.8817556
• 摩尔折射率: 119.5117 cm^3
• 极化性: 43.993675 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: 4.19
• LOG S: -6.76
• 极化表面积: 98.39 Å^2
• 可自由旋转的化学键: 6