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

• ChemBase编号: 459898
• 分子式: C26H27ClN4O4
• 平均质量: 494.96998
• 单一同位素质量: 494.17208304
• SMILES: c1(n(c2c(c1NC(=O)c1occc1)cc(NCc1c(Cl)cccc1)cn2)CCC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCC(C)C)c2c(c1NC(=O)c1ccco1)cc(cn2)NCc1ccccc1Cl
• InChI: InChI=1S/C26H27ClN4O4/c1-16(2)10-11-31-23(26(33)34-3)22(30-25(32)21-9-6-12-35-21)19-13-18(15-29-24(19)31)28-14-17-7-4-5-8-20(17)27/h4-9,12-13,15-16,28H,10-11,14H2,1-3H3,(H,30,32)
• InChIKey: VJSTXDBTJKLOQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[(2-chlorophenyl)methyl]amino}-3-(furan-2-amido)-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-{[(2-chlorophenyl)methyl]amino}-3-(furan-2-amido)-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(2-chlorobenzyl)amino]-3-(2-furoylamino)-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.55104
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.575081
• LogD (pH = 7.4): 5.583163
• Log P: 5.5832973
• 摩尔折射率: 137.6975 cm^3
• 极化性: 51.473152 Å^3
• 极化表面积: 98.39 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: 6
• 质子供体: 2
• Log P: 6.39
• LOG S: -7.89
• 极化表面积: 98.39 Å^2
• 可自由旋转的化学键: 8