methyl 3-benzamido-1-(furan-2-ylmethyl)-5-[(pentan-3-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 522897
• 分子式: C26H28N4O4
• 平均质量: 460.52492
• 单一同位素质量: 460.2110554
• SMILES: c1(c(c2c(n1Cc1occc1)ncc(c2)NC(CC)CC)NC(=O)c1ccccc1)C(=O)OC
• Canonical SMILES: CCC(Nc1cnc2c(c1)c(NC(=O)c1ccccc1)c(n2Cc1ccco1)C(=O)OC)CC
• InChI: InChI=1S/C26H28N4O4/c1-4-18(5-2)28-19-14-21-22(29-25(31)17-10-7-6-8-11-17)23(26(32)33-3)30(24(21)27-15-19)16-20-12-9-13-34-20/h6-15,18,28H,4-5,16H2,1-3H3,(H,29,31)
• InChIKey: SRELOPQDQQIYMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-benzamido-1-(furan-2-ylmethyl)-5-[(pentan-3-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-benzamido-1-(furan-2-ylmethyl)-5-(pentan-3-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(benzoylamino)-5-[(1-ethylpropyl)amino]-1-(2-furylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 14.061087
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.177837
• LogD (pH = 7.4): 5.1866484
• Log P: 5.186762
• 摩尔折射率: 132.6859 cm^3
• 极化性: 49.582264 Å^3
• 极化表面积: 98.39 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 5.91
• LOG S: -6.91
• 极化表面积: 98.39 Å^2
• 可自由旋转的化学键: 7