methyl 3-({[2-(4,6-dimethylpyrimidin-2-yl)ethyl]carbamoyl}amino)-4-methoxybenzoate

• ChemBase编号: 755703
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: C(=O)(Nc1cc(C(=O)OC)ccc1OC)NCCc1nc(cc(n1)C)C
• Canonical SMILES: COC(=O)c1ccc(c(c1)NC(=O)NCCc1nc(C)cc(n1)C)OC
• InChI: InChI=1S/C18H22N4O4/c1-11-9-12(2)21-16(20-11)7-8-19-18(24)22-14-10-13(17(23)26-4)5-6-15(14)25-3/h5-6,9-10H,7-8H2,1-4H3,(H2,19,22,24)
• InChIKey: ZJDAFXGGZXASDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-({[2-(4,6-dimethylpyrimidin-2-yl)ethyl]carbamoyl}amino)-4-methoxybenzoate
• IUPAC传统名: methyl 3-({[2-(4,6-dimethylpyrimidin-2-yl)ethyl]carbamoyl}amino)-4-methoxybenzoate
• 别名: methyl 3-[({[2-(4,6-dimethylpyrimidin-2-yl)ethyl]amino}carbonyl)amino]-4-methoxybenzoate

理论计算性质

JChem

• Acid pKa: 11.790579
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9850119
• LogD (pH = 7.4): 1.9857484
• Log P: 1.9857751
• 摩尔折射率: 97.6529 cm^3
• 极化性: 36.502163 Å^3
• 极化表面积: 102.44 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: 2.45
• LOG S: -3.9
• 极化表面积: 102.44 Å^2
• 可自由旋转的化学键: 7