2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]acetamide

• ChemBase编号: 519544
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: N1(C(=O)CC(C1)NC(=O)Cc1c(nc(nc1C)N)C)c1cc(ccc1)C
• Canonical SMILES: O=C(Cc1c(C)nc(nc1C)N)NC1CC(=O)N(C1)c1cccc(c1)C
• InChI: InChI=1S/C19H23N5O2/c1-11-5-4-6-15(7-11)24-10-14(8-18(24)26)23-17(25)9-16-12(2)21-19(20)22-13(16)3/h4-7,14H,8-10H2,1-3H3,(H,23,25)(H2,20,21,22)
• InChIKey: SMFBDFIGQWIOSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]acetamide
• 别名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.118638
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.46067244
• LogD (pH = 7.4): 0.62919706
• Log P: 0.6318451
• 摩尔折射率: 99.4978 cm^3
• 极化性: 37.30215 Å^3
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.5
• LOG S: -2.2
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 4