(2E)-3-(dimethylamino)-1-[4-methyl-2-(pyrrolidin-1-yl)pyrimidin-5-yl]prop-2-en-1-one

• ChemBase编号: 124343
• 分子式: C14H20N4O
• 平均质量: 260.3348
• 单一同位素质量: 260.16371128
• SMILES: c1(nc(c(C(=O)/C=C/N(C)C)cn1)C)N1CCCC1
• Canonical SMILES: CN(/C=C/C(=O)c1cnc(nc1C)N1CCCC1)C
• InChI: InChI=1S/C14H20N4O/c1-11-12(13(19)6-9-17(2)3)10-15-14(16-11)18-7-4-5-8-18/h6,9-10H,4-5,7-8H2,1-3H3/b9-6+
• InChIKey: XLZOAYCPEILUDG-RMKNXTFCSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-3-(dimethylamino)-1-[4-methyl-2-(pyrrolidin-1-yl)pyrimidin-5-yl]prop-2-en-1-one
• IUPAC传统名: (2E)-3-(dimethylamino)-1-[4-methyl-2-(pyrrolidin-1-yl)pyrimidin-5-yl]prop-2-en-1-one
• 别名: (E)-3-(dimethylamino)-1-(4-methyl-2-(pyrrolidin-1-yl)pyrimidin-5-yl)prop-2-en-1-one

登记号

• PubChem SID: 162218696
• PubChem CID: 49652024

理论计算性质

• Acid pKa: 17.054405
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5952236
• LogD (pH = 7.4): 1.2554721
• Log P: 1.2757084
• 摩尔折射率: 77.9844 cm^3
• 极化性: 28.239452 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true