methyl 3-acetamido-5-{[1-(3-methoxyphenyl)propan-2-yl]amino}-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 433291
• 分子式: C26H34N4O4
• 平均质量: 466.57256
• 单一同位素质量: 466.25800559
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NC(Cc1cc(OC)ccc1)C)cn2)CCC(C)C)C(=O)OC
• Canonical SMILES: COc1cccc(c1)CC(Nc1cnc2c(c1)c(NC(=O)C)c(n2CCC(C)C)C(=O)OC)C
• InChI: InChI=1S/C26H34N4O4/c1-16(2)10-11-30-24(26(32)34-6)23(29-18(4)31)22-14-20(15-27-25(22)30)28-17(3)12-19-8-7-9-21(13-19)33-5/h7-9,13-17,28H,10-12H2,1-6H3,(H,29,31)
• InChIKey: NUEYVFFQVDKIET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-acetamido-5-{[1-(3-methoxyphenyl)propan-2-yl]amino}-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-acetamido-5-{[1-(3-methoxyphenyl)propan-2-yl]amino}-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(acetylamino)-5-{[2-(3-methoxyphenyl)-1-methylethyl]amino}-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.467289
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.602239
• LogD (pH = 7.4): 4.6122313
• Log P: 4.6123962
• 摩尔折射率: 135.4683 cm^3
• 极化性: 51.11043 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 5.89
• LOG S: -6.99
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 8