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

• ChemBase编号: 454853
• 分子式: C27H35N5O4
• 平均质量: 493.5979
• 单一同位素质量: 493.26890463
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NC1CCN(CC1)C)NC(=O)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NC1CCN(CC1)C)NC(=O)CCc1ccccc1
• InChI: InChI=1S/C27H35N5O4/c1-31-13-11-20(12-14-31)29-21-17-22-24(30-23(33)10-9-19-7-5-4-6-8-19)25(27(34)36-3)32(15-16-35-2)26(22)28-18-21/h4-8,17-18,20,29H,9-16H2,1-3H3,(H,30,33)
• InChIKey: LYDYIUZMZMBLKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 7
• 质子供体: 2
• Log P: 3.35
• LOG S: -6.07

JChem

• 可自由旋转的化学键: 11
• 里宾斯基五规则: true
• Acid pKa: 11.375139
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.07761261
• LogD (pH = 7.4): 1.6163819
• Log P: 2.9881792
• 摩尔折射率: 142.614 cm^3
• 极化性: 53.844715 Å^3
• 极化表面积: 97.72 Å^2