methyl 5-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-1-benzyl-3-(pyridine-3-amido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 400833
• 分子式: C30H25N5O5
• 平均质量: 535.55
• 单一同位素质量: 535.18556893
• SMILES: c1(c(c2c(n1Cc1ccccc1)ncc(c2)NCc1cc2c(OCO2)cc1)NC(=O)c1cnccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(Cc2ccccc2)c2c(c1NC(=O)c1cccnc1)cc(cn2)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C30H25N5O5/c1-38-30(37)27-26(34-29(36)21-8-5-11-31-15-21)23-13-22(32-14-20-9-10-24-25(12-20)40-18-39-24)16-33-28(23)35(27)17-19-6-3-2-4-7-19/h2-13,15-16,32H,14,17-18H2,1H3,(H,34,36)
• InChIKey: QOEANGSKENFILC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.928187
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 4.426599
• LogD (pH = 7.4): 4.437974
• Log P: 4.438122
• 摩尔折射率: 150.3022 cm^3
• 极化性: 56.513668 Å^3
• 极化表面积: 116.6 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 4.56
• LOG S: -8.31
• 极化表面积: 116.6 Å^2
• 可自由旋转的化学键: 8