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

• ChemBase编号: 477407
• 分子式: C24H28N4O3S
• 平均质量: 452.56912
• 单一同位素质量: 452.18821178
• SMILES: c1(c(c2c(n1C)ncc(c2)NC1CCSCC1)NC(=O)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(C)c2c(c1NC(=O)CCc1ccccc1)cc(cn2)NC1CCSCC1
• InChI: InChI=1S/C24H28N4O3S/c1-28-22(24(30)31-2)21(27-20(29)9-8-16-6-4-3-5-7-16)19-14-18(15-25-23(19)28)26-17-10-12-32-13-11-17/h3-7,14-15,17,26H,8-13H2,1-2H3,(H,27,29)
• InChIKey: HFJWOVPCIONBPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.379022
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.8501365
• LogD (pH = 7.4): 3.8608265
• Log P: 3.861009
• 摩尔折射率: 130.5725 cm^3
• 极化性: 49.160778 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.36
• LOG S: -7.71
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 7