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

• ChemBase编号: 593194
• 分子式: C27H30N4O5
• 平均质量: 490.5509
• 单一同位素质量: 490.22162008
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NCc1oc(cc1)C)NC(=O)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NCc1ccc(o1)C)NC(=O)CCc1ccccc1
• InChI: InChI=1S/C27H30N4O5/c1-18-9-11-21(36-18)17-28-20-15-22-24(30-23(32)12-10-19-7-5-4-6-8-19)25(27(33)35-3)31(13-14-34-2)26(22)29-16-20/h4-9,11,15-16,28H,10,12-14,17H2,1-3H3,(H,30,32)
• InChIKey: TZVLPTLVERPOPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.374083
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.9397566
• LogD (pH = 7.4): 3.9455354
• Log P: 3.9456542
• 摩尔折射率: 139.3161 cm^3
• 极化性: 52.070274 Å^3
• 极化表面积: 107.62 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 4.59
• LOG S: -7.68
• 极化表面积: 107.62 Å^2
• 可自由旋转的化学键: 10