methyl 1-benzyl-5-({[4-(methoxycarbonyl)phenyl]methyl}amino)-3-(pyridine-3-amido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 315253
• 分子式: C31H27N5O5
• 平均质量: 549.57658
• 单一同位素质量: 549.20121899
• SMILES: c1(c(c2c(n1Cc1ccccc1)ncc(c2)NCc1ccc(C(=O)OC)cc1)NC(=O)c1cnccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(Cc2ccccc2)c2c(c1NC(=O)c1cccnc1)cc(cn2)NCc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C31H27N5O5/c1-40-30(38)22-12-10-20(11-13-22)16-33-24-15-25-26(35-29(37)23-9-6-14-32-17-23)27(31(39)41-2)36(28(25)34-18-24)19-21-7-4-3-5-8-21/h3-15,17-18,33H,16,19H2,1-2H3,(H,35,37)
• InChIKey: FMPNDJYMJSJNEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-benzyl-5-({[4-(methoxycarbonyl)phenyl]methyl}amino)-3-(pyridine-3-amido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 1-benzyl-5-({[4-(methoxycarbonyl)phenyl]methyl}amino)-3-(pyridine-3-amido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 1-benzyl-5-{[4-(methoxycarbonyl)benzyl]amino}-3-[(3-pyridinylcarbonyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 12.928188
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.8068333
• LogD (pH = 7.4): 4.8182178
• Log P: 4.818365
• 摩尔折射率: 156.5606 cm^3
• 极化性: 58.465775 Å^3
• 极化表面积: 124.44 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 4.97
• LOG S: -9.47
• 极化表面积: 124.44 Å^2
• 可自由旋转的化学键: 9