3-[(4-chloro-6-methylpyrimidin-2-yl)amino]-2-(3-methoxybenzoyl)prop-2-enenitrile

• ChemBase编号: 82474
• 分子式: C16H13ClN4O2
• 平均质量: 328.75302
• 单一同位素质量: 328.07270336
• SMILES: n1c(cc(nc1N/C=C(/C(=O)c1cc(ccc1)OC)\C#N)C)Cl
• Canonical SMILES: COc1cccc(c1)C(=O)/C(=C/Nc1nc(C)cc(n1)Cl)/C#N
• InChI: InChI=1S/C16H13ClN4O2/c1-10-6-14(17)21-16(20-10)19-9-12(8-18)15(22)11-4-3-5-13(7-11)23-2/h3-7,9H,1-2H3,(H,19,20,21)
• InChIKey: UEOIJTCGBKFRIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-chloro-6-methylpyrimidin-2-yl)amino]-2-(3-methoxybenzoyl)prop-2-enenitrile
• IUPAC传统名: 3-[(4-chloro-6-methylpyrimidin-2-yl)amino]-2-(3-methoxybenzoyl)prop-2-enenitrile
• 别名: 3-[(4-chloro-6-methylpyrimidin-2-yl)amino]-2-(3-methoxybenzoyl)acrylonitrile

登记号

• MDL号: MFCD00206624
• PubChem SID: 162069593
• PubChem CID: 2778618

理论计算性质

• Acid pKa: 9.823262
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4952652
• LogD (pH = 7.4): 2.4945652
• Log P: 2.4961307
• 摩尔折射率: 89.6614 cm^3
• 极化性: 32.54975 Å^3
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true