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

• ChemBase编号: 680727
• 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)NCc1cc(ccc1)C)NC(=O)C(CC)C)C(=O)OC
• Canonical SMILES: CCC(C(=O)Nc1c2cc(NCc3cccc(c3)C)cnc2n(c1C(=O)OC)CC1CCCO1)C
• InChI: InChI=1S/C27H34N4O4/c1-5-18(3)26(32)30-23-22-13-20(28-14-19-9-6-8-17(2)12-19)15-29-25(22)31(24(23)27(33)34-4)16-21-10-7-11-35-21/h6,8-9,12-13,15,18,21,28H,5,7,10-11,14,16H2,1-4H3,(H,30,32)
• InChIKey: RWUPYWNXLCPOSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-methylbutanamido)-5-{[(3-methylphenyl)methyl]amino}-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(2-methylbutanamido)-5-{[(3-methylphenyl)methyl]amino}-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(3-methylbenzyl)amino]-3-[(2-methylbutanoyl)amino]-1-(tetrahydro-2-furanylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.306818
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 5.065986
• LogD (pH = 7.4): 5.073861
• Log P: 5.074014
• 摩尔折射率: 138.5074 cm^3
• 极化性: 52.23781 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: 5.14
• LOG S: -7.87
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 8