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

• ChemBase编号: 610650
• 分子式: C27H34N4O4
• 平均质量: 478.58326
• 单一同位素质量: 478.25800559
• SMILES: c1(c(c2c(n1CC1OCCC1)ncc(c2)NC(CC(C)C)C)NC(=O)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC2CCCO2)c2c(c1NC(=O)c1ccccc1)cc(cn2)NC(CC(C)C)C
• InChI: InChI=1S/C27H34N4O4/c1-17(2)13-18(3)29-20-14-22-23(30-26(32)19-9-6-5-7-10-19)24(27(33)34-4)31(25(22)28-15-20)16-21-11-8-12-35-21/h5-7,9-10,14-15,17-18,21,29H,8,11-13,16H2,1-4H3,(H,30,32)
• InChIKey: LRFMIMYJDNUXRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-benzamido-5-[(4-methylpentan-2-yl)amino]-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-benzamido-5-[(4-methylpentan-2-yl)amino]-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(benzoylamino)-5-[(1,3-dimethylbutyl)amino]-1-(tetrahydro-2-furanylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 14.082427
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 5.0196266
• LogD (pH = 7.4): 5.029568
• Log P: 5.0296965
• 摩尔折射率: 138.5627 cm^3
• 极化性: 52.292774 Å^3
• 极化表面积: 94.48 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: 5.61
• LOG S: -7.61
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 8