methyl 3-[({5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl}formamido)methyl]-5-(2-methoxybenzamido)benzoate

• ChemBase编号: 735143
• 分子式: C26H25N5O5
• 平均质量: 487.5072
• 单一同位素质量: 487.18556893
• SMILES: c12n(nc(c1)C(=O)NCc1cc(C(=O)OC)cc(NC(=O)c3c(OC)cccc3)c1)c(cc(n2)C)C
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2cc3n(n2)c(C)cc(n3)C)cc(c1)NC(=O)c1ccccc1OC
• InChI: InChI=1S/C26H25N5O5/c1-15-9-16(2)31-23(28-15)13-21(30-31)25(33)27-14-17-10-18(26(34)36-4)12-19(11-17)29-24(32)20-7-5-6-8-22(20)35-3/h5-13H,14H2,1-4H3,(H,27,33)(H,29,32)
• InChIKey: ZNAHPWBUTJICEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[({5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl}formamido)methyl]-5-(2-methoxybenzamido)benzoate
• IUPAC传统名: methyl 3-[({5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl}formamido)methyl]-5-(2-methoxybenzamido)benzoate
• 别名: methyl 3-({[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)carbonyl]amino}methyl)-5-[(2-methoxybenzoyl)amino]benzoate

理论计算性质

JChem

• Acid pKa: 12.136722
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.10623
• LogD (pH = 7.4): 3.106227
• Log P: 3.1062343
• 摩尔折射率: 145.7525 cm^3
• 极化性: 49.780254 Å^3
• 极化表面积: 123.92 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 4.66
• LOG S: -7.34
• 极化表面积: 123.92 Å^2
• 可自由旋转的化学键: 6