2-{4-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]morpholin-3-yl}-N-phenylacetamide

• ChemBase编号: 786444
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: C(=O)(N1C(CC(=O)Nc2ccccc2)COCC1)Cc1c(nc(nc1C)N)C
• Canonical SMILES: O=C(CC1COCCN1C(=O)Cc1c(C)nc(nc1C)N)Nc1ccccc1
• InChI: InChI=1S/C20H25N5O3/c1-13-17(14(2)23-20(21)22-13)11-19(27)25-8-9-28-12-16(25)10-18(26)24-15-6-4-3-5-7-15/h3-7,16H,8-12H2,1-2H3,(H,24,26)(H2,21,22,23)
• InChIKey: GUMIYJCJGZTZPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]morpholin-3-yl}-N-phenylacetamide
• IUPAC传统名: 2-{4-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]morpholin-3-yl}-N-phenylacetamide
• 别名: 2-{4-[(2-amino-4,6-dimethyl-5-pyrimidinyl)acetyl]-3-morpholinyl}-N-phenylacetamide

理论计算性质

JChem

• Acid pKa: 14.12418
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.25990146
• LogD (pH = 7.4): 0.4284104
• Log P: 0.43105823
• 摩尔折射率: 107.2809 cm^3
• 极化性: 39.92906 Å^3
• 极化表面积: 110.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.93
• LOG S: -2.79
• 极化表面积: 110.44 Å^2
• 可自由旋转的化学键: 5