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

• ChemBase编号: 512678
• 分子式: C26H32N4O4S
• 平均质量: 496.62168
• 单一同位素质量: 496.21442652
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NC1CCSCC1)NC(=O)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NC1CCSCC1)NC(=O)CCc1ccccc1
• InChI: InChI=1S/C26H32N4O4S/c1-33-13-12-30-24(26(32)34-2)23(29-22(31)9-8-18-6-4-3-5-7-18)21-16-20(17-27-25(21)30)28-19-10-14-35-15-11-19/h3-7,16-17,19,28H,8-15H2,1-2H3,(H,29,31)
• InChIKey: VUCZLAFUVBPQIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(2-methoxyethyl)-3-(3-phenylpropanamido)-5-[(thian-4-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 1-(2-methoxyethyl)-3-(3-phenylpropanamido)-5-(thian-4-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 1-(2-methoxyethyl)-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: 11.374094
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.804399
• LogD (pH = 7.4): 3.8138666
• Log P: 3.8140333
• 摩尔折射率: 141.616 cm^3
• 极化性: 53.540085 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.15
• LOG S: -7.66
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 9