methyl 5-{[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}-3-(2-methoxyacetamido)-1-(3-phenylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 727013
• 分子式: C27H32N6O4
• 平均质量: 504.58078
• 单一同位素质量: 504.24850353
• SMILES: c1(c(c2c(n1CCCc1ccccc1)ncc(c2)NCc1c(n(nc1)C)C)NC(=O)COC)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c2cc(NCc3cnn(c3C)C)cnc2n(c1C(=O)OC)CCCc1ccccc1
• InChI: InChI=1S/C27H32N6O4/c1-18-20(15-30-32(18)2)14-28-21-13-22-24(31-23(34)17-36-3)25(27(35)37-4)33(26(22)29-16-21)12-8-11-19-9-6-5-7-10-19/h5-7,9-10,13,15-16,28H,8,11-12,14,17H2,1-4H3,(H,31,34)
• InChIKey: HTHMQHUTALTKPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}-3-(2-methoxyacetamido)-1-(3-phenylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-{[(1,5-dimethylpyrazol-4-yl)methyl]amino}-3-(2-methoxyacetamido)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-{[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}-3-[(methoxyacetyl)amino]-1-(3-phenylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.759869
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.3565814
• LogD (pH = 7.4): 3.3646297
• Log P: 3.364916
• 摩尔折射率: 155.8842 cm^3
• 极化性: 53.696575 Å^3
• 极化表面积: 112.3 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: 8
• 质子供体: 2
• Log P: 3.49
• LOG S: -7.67
• 极化表面积: 112.3 Å^2
• 可自由旋转的化学键: 10