methyl 3-(oxolane-2-amido)-1-(2-phenylethyl)-5-[(1,3-thiazol-2-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 521945
• 分子式: C26H27N5O4S
• 平均质量: 505.58868
• 单一同位素质量: 505.17837537
• SMILES: c1(n(c2c(c1NC(=O)C1OCCC1)cc(NCc1nccs1)cn2)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCc2ccccc2)c2c(c1NC(=O)C1CCCO1)cc(cn2)NCc1nccs1
• InChI: InChI=1S/C26H27N5O4S/c1-34-26(33)23-22(30-25(32)20-8-5-12-35-20)19-14-18(28-16-21-27-10-13-36-21)15-29-24(19)31(23)11-9-17-6-3-2-4-7-17/h2-4,6-7,10,13-15,20,28H,5,8-9,11-12,16H2,1H3,(H,30,32)
• InChIKey: AVFNFASXBFBMKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(oxolane-2-amido)-1-(2-phenylethyl)-5-[(1,3-thiazol-2-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(oxolane-2-amido)-1-(2-phenylethyl)-5-[(1,3-thiazol-2-ylmethyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 1-(2-phenylethyl)-3-[(tetrahydro-2-furanylcarbonyl)amino]-5-[(1,3-thiazol-2-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.691241
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.6367273
• LogD (pH = 7.4): 3.642353
• Log P: 3.642639
• 摩尔折射率: 139.0518 cm^3
• 极化性: 52.27416 Å^3
• 极化表面积: 107.37 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 3.71
• LOG S: -6.93
• 极化表面积: 107.37 Å^2
• 可自由旋转的化学键: 9