methyl 3-acetamido-1-[2-(1H-indol-3-yl)ethyl]-5-{[4-(4-methoxyphenyl)butan-2-yl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 317049
• 分子式: C32H35N5O4
• 平均质量: 553.6514
• 单一同位素质量: 553.26890463
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NC(CCc1ccc(cc1)OC)C)cn2)CCc1c[nH]c2c1cccc2)C(=O)OC
• Canonical SMILES: COc1ccc(cc1)CCC(Nc1cnc2c(c1)c(NC(=O)C)c(n2CCc1c[nH]c2c1cccc2)C(=O)OC)C
• InChI: InChI=1S/C32H35N5O4/c1-20(9-10-22-11-13-25(40-3)14-12-22)35-24-17-27-29(36-21(2)38)30(32(39)41-4)37(31(27)34-19-24)16-15-23-18-33-28-8-6-5-7-26(23)28/h5-8,11-14,17-20,33,35H,9-10,15-16H2,1-4H3,(H,36,38)
• InChIKey: ZJRNEFTZPNPSST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-acetamido-1-[2-(1H-indol-3-yl)ethyl]-5-{[4-(4-methoxyphenyl)butan-2-yl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-acetamido-1-[2-(1H-indol-3-yl)ethyl]-5-{[4-(4-methoxyphenyl)butan-2-yl]amino}pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(acetylamino)-1-[2-(1H-indol-3-yl)ethyl]-5-{[3-(4-methoxyphenyl)-1-methylpropyl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.467033
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 5.5473113
• LogD (pH = 7.4): 5.557772
• Log P: 5.5579433
• 摩尔折射率: 162.1012 cm^3
• 极化性: 62.150578 Å^3
• 极化表面积: 110.27 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 6.37
• LOG S: -8.8
• 极化表面积: 110.27 Å^2
• 可自由旋转的化学键: 10