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

• ChemBase编号: 456056
• 分子式: C24H30N4O5
• 平均质量: 454.5188
• 单一同位素质量: 454.22162008
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NC(CCO)C)cn2)CCc1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: OCCC(Nc1cnc2c(c1)c(NC(=O)C)c(n2CCc1ccc(cc1)OC)C(=O)OC)C
• InChI: InChI=1S/C24H30N4O5/c1-15(10-12-29)26-18-13-20-21(27-16(2)30)22(24(31)33-4)28(23(20)25-14-18)11-9-17-5-7-19(32-3)8-6-17/h5-8,13-15,26,29H,9-12H2,1-4H3,(H,27,30)
• InChIKey: JOFHXXAQCGZLNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.46702
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.3609636
• LogD (pH = 7.4): 2.3711681
• Log P: 2.371336
• 摩尔折射率: 128.2038 cm^3
• 极化性: 48.063854 Å^3
• 极化表面积: 114.71 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: 7
• 质子供体: 3
• Log P: 3.51
• LOG S: -5.71
• 极化表面积: 114.71 Å^2
• 可自由旋转的化学键: 9