methyl 1-(2-methoxyethyl)-3-(3-phenylpropanamido)-5-({[4-(propan-2-yloxy)phenyl]methyl}amino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 361356
• 分子式: C31H36N4O5
• 平均质量: 544.64134
• 单一同位素质量: 544.26857027
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NCc1ccc(OC(C)C)cc1)NC(=O)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NCc1ccc(cc1)OC(C)C)NC(=O)CCc1ccccc1
• InChI: InChI=1S/C31H36N4O5/c1-21(2)40-25-13-10-23(11-14-25)19-32-24-18-26-28(34-27(36)15-12-22-8-6-5-7-9-22)29(31(37)39-4)35(16-17-38-3)30(26)33-20-24/h5-11,13-14,18,20-21,32H,12,15-17,19H2,1-4H3,(H,34,36)
• InChIKey: CBXOSILOAMDNKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(2-methoxyethyl)-3-(3-phenylpropanamido)-5-({[4-(propan-2-yloxy)phenyl]methyl}amino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-{[(4-isopropoxyphenyl)methyl]amino}-1-(2-methoxyethyl)-3-(3-phenylpropanamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(4-isopropoxybenzyl)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: 11.374089
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 5.2934766
• LogD (pH = 7.4): 5.301411
• Log P: 5.301558
• 摩尔折射率: 157.4061 cm^3
• 极化性: 59.628563 Å^3
• 极化表面积: 103.71 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 5.67
• LOG S: -8.76
• 极化表面积: 103.71 Å^2
• 可自由旋转的化学键: 11