3-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetamido]-N-(3-methoxyphenyl)benzamide

• ChemBase编号: 607739
• 分子式: C22H23N5O3
• 平均质量: 405.44972
• 单一同位素质量: 405.18008962
• SMILES: c1(c(nc(nc1C)N)C)CC(=O)Nc1cc(C(=O)Nc2cc(OC)ccc2)ccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)c1cccc(c1)NC(=O)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C22H23N5O3/c1-13-19(14(2)25-22(23)24-13)12-20(28)26-16-7-4-6-15(10-16)21(29)27-17-8-5-9-18(11-17)30-3/h4-11H,12H2,1-3H3,(H,26,28)(H,27,29)(H2,23,24,25)
• InChIKey: WMOCWYUKMAEQKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetamido]-N-(3-methoxyphenyl)benzamide
• IUPAC传统名: 3-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetamido]-N-(3-methoxyphenyl)benzamide
• 别名: 3-{[(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]amino}-N-(3-methoxyphenyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.255502
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.9974505
• LogD (pH = 7.4): 2.1659515
• Log P: 2.1685996
• 摩尔折射率: 118.1333 cm^3
• 极化性: 42.812565 Å^3
• 极化表面积: 119.23 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: 2.01
• LOG S: -3.87
• 极化表面积: 119.23 Å^2
• 可自由旋转的化学键: 6