2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]acetamide

• ChemBase编号: 594584
• 分子式: C17H21FN4O2
• 平均质量: 332.3726432
• 单一同位素质量: 332.16485415
• SMILES: c1(c(nc(nc1C)N)C)CC(=O)NC(c1cc(c(cc1)OC)F)C
• Canonical SMILES: COc1ccc(cc1F)C(NC(=O)Cc1c(C)nc(nc1C)N)C
• InChI: InChI=1S/C17H21FN4O2/c1-9(12-5-6-15(24-4)14(18)7-12)20-16(23)8-13-10(2)21-17(19)22-11(13)3/h5-7,9H,8H2,1-4H3,(H,20,23)(H2,19,21,22)
• InChIKey: BSPHSGXYUOUHEV-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-fluoro-4-methoxyphenyl)ethyl]acetamide
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]acetamide
• 别名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.279041
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.171724
• LogD (pH = 7.4): 1.3402483
• Log P: 1.3428965
• 摩尔折射率: 90.2892 cm^3
• 极化性: 33.589497 Å^3
• 极化表面积: 90.13 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: 4
• 质子供体: 2
• Log P: 1.11
• LOG S: -2.57
• 极化表面积: 90.13 Å^2
• 可自由旋转的化学键: 5