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

• ChemBase编号: 390328
• 分子式: C31H34N4O4
• 平均质量: 526.62606
• 单一同位素质量: 526.25800559
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NC1Cc2c(CC1)cccc2)NC(=O)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COCCn1c2ncc(cc2c(c1C(=O)OC)NC(=O)CCc1ccccc1)NC1CCc2c(C1)cccc2
• InChI: InChI=1S/C31H34N4O4/c1-38-17-16-35-29(31(37)39-2)28(34-27(36)15-12-21-8-4-3-5-9-21)26-19-25(20-32-30(26)35)33-24-14-13-22-10-6-7-11-23(22)18-24/h3-11,19-20,24,33H,12-18H2,1-2H3,(H,34,36)
• InChIKey: VJWRWBZHKQGDBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.374093
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 5.5094757
• LogD (pH = 7.4): 5.51857
• Log P: 5.5187316
• 摩尔折射率: 154.1113 cm^3
• 极化性: 58.071617 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: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 6.0
• LOG S: -8.79
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 9