methyl 5-{[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}-3-(oxolane-2-amido)-1-(2-phenylethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 610671
• 分子式: C30H36N6O4
• 平均质量: 544.64464
• 单一同位素质量: 544.27980366
• SMILES: c1(n(c2c(c1NC(=O)C1OCCC1)cc(NCc1c(n(nc1C)CC)C)cn2)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCc2ccccc2)c2c(c1NC(=O)C1CCCO1)cc(cn2)NCc1c(C)nn(c1C)CC
• InChI: InChI=1S/C30H36N6O4/c1-5-36-20(3)24(19(2)34-36)18-31-22-16-23-26(33-29(37)25-12-9-15-40-25)27(30(38)39-4)35(28(23)32-17-22)14-13-21-10-7-6-8-11-21/h6-8,10-11,16-17,25,31H,5,9,12-15,18H2,1-4H3,(H,33,37)
• InChIKey: NYLYRSJXUVRPJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-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-ethyl-3,5-dimethylpyrazol-4-yl)methyl]amino}-3-(oxolane-2-amido)-1-(2-phenylethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-{[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-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: 10.691248
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.0163236
• LogD (pH = 7.4): 4.025942
• Log P: 4.0262794
• 摩尔折射率: 167.9096 cm^3
• 极化性: 58.40814 Å^3
• 极化表面积: 112.3 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: 4.45
• LOG S: -8.5
• 极化表面积: 112.3 Å^2
• 可自由旋转的化学键: 9