methyl 5-[(1-acetylpiperidin-4-yl)amino]-3-benzamido-1-(furan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 417829
• 分子式: C28H29N5O5
• 平均质量: 515.56036
• 单一同位素质量: 515.21686905
• SMILES: c1(c(c2c(n1Cc1occc1)ncc(c2)NC1CCN(C(=O)C)CC1)NC(=O)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(Cc2ccco2)c2c(c1NC(=O)c1ccccc1)cc(cn2)NC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C28H29N5O5/c1-18(34)32-12-10-20(11-13-32)30-21-15-23-24(31-27(35)19-7-4-3-5-8-19)25(28(36)37-2)33(26(23)29-16-21)17-22-9-6-14-38-22/h3-9,14-16,20,30H,10-13,17H2,1-2H3,(H,31,35)
• InChIKey: KWQVEDOHLXRRGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(1-acetylpiperidin-4-yl)amino]-3-benzamido-1-(furan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-[(1-acetylpiperidin-4-yl)amino]-3-benzamido-1-(furan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(1-acetyl-4-piperidinyl)amino]-3-(benzoylamino)-1-(2-furylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 14.061076
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.613457
• LogD (pH = 7.4): 2.6219254
• Log P: 2.6220348
• 摩尔折射率: 144.1928 cm^3
• 极化性: 53.7696 Å^3
• 极化表面积: 118.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.67
• LOG S: -6.27
• 极化表面积: 118.7 Å^2
• 可自由旋转的化学键: 7