methyl 3-(2-methoxyacetamido)-1-[2-(4-methoxyphenyl)ethyl]-5-[(thiophen-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 479566
• 分子式: C26H28N4O5S
• 平均质量: 508.58932
• 单一同位素质量: 508.17804102
• SMILES: c1(n(c2c(c1NC(=O)COC)cc(NCc1cscc1)cn2)CCc1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c(C(=O)OC)n(c2c1cc(NCc1cscc1)cn2)CCc1ccc(cc1)OC
• InChI: InChI=1S/C26H28N4O5S/c1-33-15-22(31)29-23-21-12-19(27-13-18-9-11-36-16-18)14-28-25(21)30(24(23)26(32)35-3)10-8-17-4-6-20(34-2)7-5-17/h4-7,9,11-12,14,16,27H,8,10,13,15H2,1-3H3,(H,29,31)
• InChIKey: QMJREWUWXXHEAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-methoxyacetamido)-1-[2-(4-methoxyphenyl)ethyl]-5-[(thiophen-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(2-methoxyacetamido)-1-[2-(4-methoxyphenyl)ethyl]-5-[(thiophen-3-ylmethyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-[(methoxyacetyl)amino]-1-[2-(4-methoxyphenyl)ethyl]-5-[(3-thienylmethyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.759666
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.9074016
• LogD (pH = 7.4): 3.9154108
• Log P: 3.9156966
• 摩尔折射率: 140.7991 cm^3
• 极化性: 52.70793 Å^3
• 极化表面积: 103.71 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: 7
• 质子供体: 2
• Log P: 4.34
• LOG S: -6.89
• 极化表面积: 103.71 Å^2
• 可自由旋转的化学键: 9