N-[(2-{4-[5-(methoxymethyl)thiophene-2-amido]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-2,6-dimethylpyrimidine-4-carboxamide

• ChemBase编号: 513882
• 分子式: C25H25N5O4S
• 平均质量: 491.5621
• 单一同位素质量: 491.16272531
• SMILES: n1c(oc(c1CNC(=O)c1nc(nc(c1)C)C)C)c1ccc(NC(=O)c2sc(cc2)COC)cc1
• Canonical SMILES: COCc1ccc(s1)C(=O)Nc1ccc(cc1)c1oc(c(n1)CNC(=O)c1cc(C)nc(n1)C)C
• InChI: InChI=1S/C25H25N5O4S/c1-14-11-20(28-16(3)27-14)23(31)26-12-21-15(2)34-25(30-21)17-5-7-18(8-6-17)29-24(32)22-10-9-19(35-22)13-33-4/h5-11H,12-13H2,1-4H3,(H,26,31)(H,29,32)
• InChIKey: KCZMPMZLRJHAJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-{4-[5-(methoxymethyl)thiophene-2-amido]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-2,6-dimethylpyrimidine-4-carboxamide
• IUPAC传统名: N-[(2-{4-[5-(methoxymethyl)thiophene-2-amido]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-2,6-dimethylpyrimidine-4-carboxamide
• 别名: N-({2-[4-({[5-(methoxymethyl)-2-thienyl]carbonyl}amino)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-2,6-dimethyl-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.699621
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.205149
• LogD (pH = 7.4): 3.2052445
• Log P: 3.205267
• 摩尔折射率: 144.367 cm^3
• 极化性: 50.061813 Å^3
• 极化表面积: 119.24 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: 7
• 质子供体: 2
• Log P: 3.06
• LOG S: -7.5
• 极化表面积: 119.24 Å^2
• 可自由旋转的化学键: 7