methyl 5-{[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]amino}-3-(oxolane-2-amido)-1-(2-phenylethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 455556
• 分子式: C31H32N6O4
• 平均质量: 552.62358
• 单一同位素质量: 552.24850353
• SMILES: c1(n(c2c(c1NC(=O)C1OCCC1)cc(NCc1nc3c(n1C)cccc3)cn2)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(NC(=O)C2CCCO2)c2c(n1CCc1ccccc1)ncc(c2)NCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C31H32N6O4/c1-36-24-12-7-6-11-23(24)34-26(36)19-32-21-17-22-27(35-30(38)25-13-8-16-41-25)28(31(39)40-2)37(29(22)33-18-21)15-14-20-9-4-3-5-10-20/h3-7,9-12,17-18,25,32H,8,13-16,19H2,1-2H3,(H,35,38)
• InChIKey: ILDOCZWJYCJBQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]amino}-3-(oxolane-2-amido)-1-(2-phenylethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-{[(1-methyl-1,3-benzodiazol-2-yl)methyl]amino}-3-(oxolane-2-amido)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-{[(1-methyl-1H-benzimidazol-2-yl)methyl]amino}-1-(2-phenylethyl)-3-[(tetrahydro-2-furanylcarbonyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.691241
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.3935943
• LogD (pH = 7.4): 4.492157
• Log P: 4.4937806
• 摩尔折射率: 157.6506 cm^3
• 极化性: 60.541306 Å^3
• 极化表面积: 112.3 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 4.81
• LOG S: -8.25
• 极化表面积: 112.3 Å^2
• 可自由旋转的化学键: 9