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

• ChemBase编号: 685041
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c1(NC(=O)C)cc(NC(=O)NCCc2nc(cc(n2)C)C)ccc1OC
• Canonical SMILES: COc1ccc(cc1NC(=O)C)NC(=O)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C18H23N5O3/c1-11-9-12(2)21-17(20-11)7-8-19-18(25)23-14-5-6-16(26-4)15(10-14)22-13(3)24/h5-6,9-10H,7-8H2,1-4H3,(H,22,24)(H2,19,23,25)
• InChIKey: IQZMVUNYPGZMAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.417979
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.2596551
• LogD (pH = 7.4): 1.2604047
• Log P: 1.2604183
• 摩尔折射率: 100.4906 cm^3
• 极化性: 36.947044 Å^3
• 极化表面积: 105.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.11
• LOG S: -2.75
• 极化表面积: 105.24 Å^2
• 可自由旋转的化学键: 6