methyl 5-{[(3,4-dimethoxyphenyl)methyl]amino}-3-(furan-3-amido)-1-(2-methylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 576420
• 分子式: C27H30N4O6
• 平均质量: 506.5503
• 单一同位素质量: 506.2165347
• SMILES: c1(c(c2c(n1CC(C)C)ncc(c2)NCc1cc(c(cc1)OC)OC)NC(=O)c1cocc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC(C)C)c2c(c1NC(=O)c1ccoc1)cc(cn2)NCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C27H30N4O6/c1-16(2)14-31-24(27(33)36-5)23(30-26(32)18-8-9-37-15-18)20-11-19(13-29-25(20)31)28-12-17-6-7-21(34-3)22(10-17)35-4/h6-11,13,15-16,28H,12,14H2,1-5H3,(H,30,32)
• InChIKey: CLHNHBPBFCREJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[(3,4-dimethoxyphenyl)methyl]amino}-3-(furan-3-amido)-1-(2-methylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-{[(3,4-dimethoxyphenyl)methyl]amino}-3-(furan-3-amido)-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(3,4-dimethoxybenzyl)amino]-3-(3-furoylamino)-1-isobutyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 12.134401
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.368937
• LogD (pH = 7.4): 4.3771796
• Log P: 4.3772936
• 摩尔折射率: 141.2636 cm^3
• 极化性: 52.80608 Å^3
• 极化表面积: 116.85 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: 4.81
• LOG S: -6.35
• 极化表面积: 116.85 Å^2
• 可自由旋转的化学键: 7