methyl 5-{[(4-methoxy-3-methylphenyl)methyl]amino}-1-(2-methoxyethyl)-3-(2-phenylacetamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 507777
• 分子式: C29H32N4O5
• 平均质量: 516.58818
• 单一同位素质量: 516.23727014
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NCc1cc(c(cc1)OC)C)NC(=O)Cc1ccccc1)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NCc1ccc(c(c1)C)OC)NC(=O)Cc1ccccc1
• InChI: InChI=1S/C29H32N4O5/c1-19-14-21(10-11-24(19)37-3)17-30-22-16-23-26(32-25(34)15-20-8-6-5-7-9-20)27(29(35)38-4)33(12-13-36-2)28(23)31-18-22/h5-11,14,16,18,30H,12-13,15,17H2,1-4H3,(H,32,34)
• InChIKey: JZHXLDZGLYFNPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[(4-methoxy-3-methylphenyl)methyl]amino}-1-(2-methoxyethyl)-3-(2-phenylacetamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-{[(4-methoxy-3-methylphenyl)methyl]amino}-1-(2-methoxyethyl)-3-(2-phenylacetamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 1-(2-methoxyethyl)-5-[(4-methoxy-3-methylbenzyl)amino]-3-[(phenylacetyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.270279
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.5889525
• LogD (pH = 7.4): 4.596869
• Log P: 4.597028
• 摩尔折射率: 148.6789 cm^3
• 极化性: 55.870144 Å^3
• 极化表面积: 103.71 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 4.77
• LOG S: -7.87
• 极化表面积: 103.71 Å^2
• 可自由旋转的化学键: 9