methyl 1-(2-methoxyethyl)-5-[(6-methylhept-5-en-2-yl)amino]-3-(3-phenylpropanamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 329264
• 分子式: C29H38N4O4
• 平均质量: 506.63642
• 单一同位素质量: 506.28930572
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NC(CCC=C(C)C)C)NC(=O)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NC(CCC=C(C)C)C)NC(=O)CCc1ccccc1
• InChI: InChI=1S/C29H38N4O4/c1-20(2)10-9-11-21(3)31-23-18-24-26(32-25(34)15-14-22-12-7-6-8-13-22)27(29(35)37-5)33(16-17-36-4)28(24)30-19-23/h6-8,10,12-13,18-19,21,31H,9,11,14-17H2,1-5H3,(H,32,34)
• InChIKey: ZEDTUISBYBULJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(2-methoxyethyl)-5-[(6-methylhept-5-en-2-yl)amino]-3-(3-phenylpropanamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 1-(2-methoxyethyl)-5-[(6-methylhept-5-en-2-yl)amino]-3-(3-phenylpropanamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(1,5-dimethyl-4-hexen-1-yl)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: 11.374095
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 5.462222
• LogD (pH = 7.4): 5.47225
• Log P: 5.472424
• 摩尔折射率: 150.0559 cm^3
• 极化性: 56.486298 Å^3
• 极化表面积: 94.48 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: 6
• 质子供体: 2
• Log P: 6.33
• LOG S: -8.66
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 12