methyl 3-(oxolane-2-amido)-1-(2-phenylethyl)-5-[(thian-4-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 579220
• 分子式: C27H32N4O4S
• 平均质量: 508.63238
• 单一同位素质量: 508.21442652
• SMILES: c1(n(c2c(c1NC(=O)C1OCCC1)cc(NC1CCSCC1)cn2)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCc2ccccc2)c2c(c1NC(=O)C1CCCO1)cc(cn2)NC1CCSCC1
• InChI: InChI=1S/C27H32N4O4S/c1-34-27(33)24-23(30-26(32)22-8-5-13-35-22)21-16-20(29-19-10-14-36-15-11-19)17-28-25(21)31(24)12-9-18-6-3-2-4-7-18/h2-4,6-7,16-17,19,22,29H,5,8-15H2,1H3,(H,30,32)
• InChIKey: ADBDYZNWFHPKSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(oxolane-2-amido)-1-(2-phenylethyl)-5-[(thian-4-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(oxolane-2-amido)-1-(2-phenylethyl)-5-(thian-4-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 1-(2-phenylethyl)-3-[(tetrahydro-2-furanylcarbonyl)amino]-5-(tetrahydro-2H-thiopyran-4-ylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.691252
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.0288763
• LogD (pH = 7.4): 4.0385284
• Log P: 4.038867
• 摩尔折射率: 144.3569 cm^3
• 极化性: 54.57827 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.61
• LOG S: -7.5
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 8