methyl 3-(2-methoxyacetamido)-1-(3-methylbutyl)-5-{[(2,4,5-trimethylphenyl)methyl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 504226
• 分子式: C27H36N4O4
• 平均质量: 480.59914
• 单一同位素质量: 480.27365565
• SMILES: c1(n(c2c(c1NC(=O)COC)cc(NCc1cc(c(cc1C)C)C)cn2)CCC(C)C)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c2cc(NCc3cc(C)c(cc3C)C)cnc2n(c1C(=O)OC)CCC(C)C
• InChI: InChI=1S/C27H36N4O4/c1-16(2)8-9-31-25(27(33)35-7)24(30-23(32)15-34-6)22-12-21(14-29-26(22)31)28-13-20-11-18(4)17(3)10-19(20)5/h10-12,14,16,28H,8-9,13,15H2,1-7H3,(H,30,32)
• InChIKey: VMJWHRRQHAMQPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-methoxyacetamido)-1-(3-methylbutyl)-5-{[(2,4,5-trimethylphenyl)methyl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(2-methoxyacetamido)-1-(3-methylbutyl)-5-{[(2,4,5-trimethylphenyl)methyl]amino}pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-[(methoxyacetyl)amino]-1-(3-methylbutyl)-5-[(2,4,5-trimethylbenzyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.75987
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 5.422562
• LogD (pH = 7.4): 5.4306865
• Log P: 5.430974
• 摩尔折射率: 141.4083 cm^3
• 极化性: 52.81056 Å^3
• 极化表面积: 94.48 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: 6
• 质子供体: 2
• Log P: 6.07
• LOG S: -7.76
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 8