methyl 5-(cyclobutylamino)-3-(4-methoxybenzamido)-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 571732
• 分子式: C22H24N4O4
• 平均质量: 408.45036
• 单一同位素质量: 408.17975527
• SMILES: c1(c(c2c(n1C)ncc(c2)NC1CCC1)NC(=O)c1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1c(NC(=O)c2ccc(cc2)OC)c2c(n1C)ncc(c2)NC1CCC1
• InChI: InChI=1S/C22H24N4O4/c1-26-19(22(28)30-3)18(25-21(27)13-7-9-16(29-2)10-8-13)17-11-15(12-23-20(17)26)24-14-5-4-6-14/h7-12,14,24H,4-6H2,1-3H3,(H,25,27)
• InChIKey: REUPCIFVXCSVNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(cyclobutylamino)-3-(4-methoxybenzamido)-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-(cyclobutylamino)-3-(4-methoxybenzamido)-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-(cyclobutylamino)-3-[(4-methoxybenzoyl)amino]-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 13.780875
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.32506
• LogD (pH = 7.4): 3.3359356
• Log P: 3.3360765
• 摩尔折射率: 115.7424 cm^3
• 极化性: 43.079678 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.07
• LOG S: -6.08
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 5