methyl 3-{[(2-cyclopropylquinolin-4-yl)formamido]methyl}-5-(pyrazine-2-amido)benzoate

• ChemBase编号: 477677
• 分子式: C27H23N5O4
• 平均质量: 481.50262
• 单一同位素质量: 481.17500424
• SMILES: c1(cc(nc2c1cccc2)C1CC1)C(=O)NCc1cc(C(=O)OC)cc(NC(=O)c2nccnc2)c1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2cc(nc3c2cccc3)C2CC2)cc(c1)NC(=O)c1nccnc1
• InChI: InChI=1S/C27H23N5O4/c1-36-27(35)18-10-16(11-19(12-18)31-26(34)24-15-28-8-9-29-24)14-30-25(33)21-13-23(17-6-7-17)32-22-5-3-2-4-20(21)22/h2-5,8-13,15,17H,6-7,14H2,1H3,(H,30,33)(H,31,34)
• InChIKey: OSKQFDIJHAMTCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[(2-cyclopropylquinolin-4-yl)formamido]methyl}-5-(pyrazine-2-amido)benzoate
• IUPAC传统名: methyl 3-{[(2-cyclopropylquinolin-4-yl)formamido]methyl}-5-(pyrazine-2-amido)benzoate
• 别名: methyl 3-({[(2-cyclopropyl-4-quinolinyl)carbonyl]amino}methyl)-5-[(2-pyrazinylcarbonyl)amino]benzoate

理论计算性质

JChem

• Acid pKa: 10.482414
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.885081
• LogD (pH = 7.4): 2.8863618
• Log P: 2.8867235
• 摩尔折射率: 133.4307 cm^3
• 极化性: 51.17294 Å^3
• 极化表面积: 123.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 3.69
• LOG S: -7.0
• 极化表面积: 123.17 Å^2
• 可自由旋转的化学键: 7