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

• ChemBase编号: 453794
• 分子式: C25H27N5O5S
• 平均质量: 509.57738
• 单一同位素质量: 509.17328999
• SMILES: c1(n(c2c(c1NC(=O)COC)cc(NCc1nccs1)cn2)CCc1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c(C(=O)OC)n(c2c1cc(NCc1nccs1)cn2)CCc1ccc(cc1)OC
• InChI: InChI=1S/C25H27N5O5S/c1-33-15-20(31)29-22-19-12-17(27-14-21-26-9-11-36-21)13-28-24(19)30(23(22)25(32)35-3)10-8-16-4-6-18(34-2)7-5-16/h4-7,9,11-13,27H,8,10,14-15H2,1-3H3,(H,29,31)
• InChIKey: VNXCWDPXOUOYOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.75966
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.8612995
• LogD (pH = 7.4): 2.8669586
• Log P: 2.867214
• 摩尔折射率: 138.2287 cm^3
• 极化性: 51.860165 Å^3
• 极化表面积: 116.6 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: 3.04
• LOG S: -6.24
• 极化表面积: 116.6 Å^2
• 可自由旋转的化学键: 9