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

• ChemBase编号: 503999
• 分子式: C25H32N4O4
• 平均质量: 452.54598
• 单一同位素质量: 452.24235552
• SMILES: c1(n(c2c(c1NC(=O)Cc1ccccc1)cc(NC(CCO)C)cn2)CC(C)C)C(=O)OC
• Canonical SMILES: OCCC(Nc1cnc2c(c1)c(NC(=O)Cc1ccccc1)c(n2CC(C)C)C(=O)OC)C
• InChI: InChI=1S/C25H32N4O4/c1-16(2)15-29-23(25(32)33-4)22(28-21(31)12-18-8-6-5-7-9-18)20-13-19(14-26-24(20)29)27-17(3)10-11-30/h5-9,13-14,16-17,27,30H,10-12,15H2,1-4H3,(H,28,31)
• InChIKey: HIQWAAQVBFZDES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.271813
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.5841403
• LogD (pH = 7.4): 3.594328
• Log P: 3.5945158
• 摩尔折射率: 130.8391 cm^3
• 极化性: 49.28935 Å^3
• 极化表面积: 105.48 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: 3
• Log P: 4.49
• LOG S: -6.38
• 极化表面积: 105.48 Å^2
• 可自由旋转的化学键: 9