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

• ChemBase编号: 374566
• 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(CC(C)C)C)cn2)CCc1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1c(NC(=O)C)c2c(n1CCc1ccc(cc1)OC)ncc(c2)NC(CC(C)C)C
• InChI: InChI=1S/C26H34N4O4/c1-16(2)13-17(3)28-20-14-22-23(29-18(4)31)24(26(32)34-6)30(25(22)27-15-20)12-11-19-7-9-21(33-5)10-8-19/h7-10,14-17,28H,11-13H2,1-6H3,(H,29,31)
• InChIKey: LNDJDCXZWWMDCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.467035
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.601754
• LogD (pH = 7.4): 4.612225
• Log P: 4.6123962
• 摩尔折射率: 135.4683 cm^3
• 极化性: 51.10965 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: -7.1
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 8