N-[5-({[(4,6-dimethylpyrimidin-2-yl)methyl]carbamoyl}amino)-2-methoxyphenyl]-2-methoxyacetamide

• ChemBase编号: 585862
• 分子式: C18H23N5O4
• 平均质量: 373.40632
• 单一同位素质量: 373.17500424
• SMILES: C(=O)(Nc1cc(NC(=O)COC)c(cc1)OC)NCc1nc(cc(n1)C)C
• Canonical SMILES: COCC(=O)Nc1cc(ccc1OC)NC(=O)NCc1nc(C)cc(n1)C
• InChI: InChI=1S/C18H23N5O4/c1-11-7-12(2)21-16(20-11)9-19-18(25)22-13-5-6-15(27-4)14(8-13)23-17(24)10-26-3/h5-8H,9-10H2,1-4H3,(H,23,24)(H2,19,22,25)
• InChIKey: MNSCVSNOIZYWBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-({[(4,6-dimethylpyrimidin-2-yl)methyl]carbamoyl}amino)-2-methoxyphenyl]-2-methoxyacetamide
• IUPAC传统名: N-[5-({[(4,6-dimethylpyrimidin-2-yl)methyl]carbamoyl}amino)-2-methoxyphenyl]-2-methoxyacetamide
• 别名: N-{5-[({[(4,6-dimethylpyrimidin-2-yl)methyl]amino}carbonyl)amino]-2-methoxyphenyl}-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 11.515438
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.83976585
• LogD (pH = 7.4): 0.8400322
• Log P: 0.84006816
• 摩尔折射率: 102.2446 cm^3
• 极化性: 37.670135 Å^3
• 极化表面积: 114.47 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: 3
• Log P: 0.78
• LOG S: -2.59
• 极化表面积: 114.47 Å^2
• 可自由旋转的化学键: 7