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

• ChemBase编号: 356421
• 分子式: C28H35N5O5
• 平均质量: 521.608
• 单一同位素质量: 521.26381925
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NC1CCN(C(=O)C)CC1)NC(=O)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NC1CCN(CC1)C(=O)C)NC(=O)CCc1ccccc1
• InChI: InChI=1S/C28H35N5O5/c1-19(34)32-13-11-21(12-14-32)30-22-17-23-25(31-24(35)10-9-20-7-5-4-6-8-20)26(28(36)38-3)33(15-16-37-2)27(23)29-18-22/h4-8,17-18,21,30H,9-16H2,1-3H3,(H,31,35)
• InChIKey: KPFUCUZVLKOPBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(1-acetylpiperidin-4-yl)amino]-1-(2-methoxyethyl)-3-(3-phenylpropanamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-[(1-acetylpiperidin-4-yl)amino]-1-(2-methoxyethyl)-3-(3-phenylpropanamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(1-acetyl-4-piperidinyl)amino]-1-(2-methoxyethyl)-3-[(3-phenylpropanoyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.374094
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.2055533
• LogD (pH = 7.4): 2.2149084
• Log P: 2.2150736
• 摩尔折射率: 146.8852 cm^3
• 极化性: 55.384933 Å^3
• 极化表面积: 114.79 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.12
• LOG S: -6.19
• 极化表面积: 114.79 Å^2
• 可自由旋转的化学键: 9