2,6-dimethyl-5-{2-oxo-2-[3-(pyridin-4-yl)azetidin-1-yl]ethyl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 604225
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1CC(C1)c1ccncc1
• Canonical SMILES: O=C(N1CC(C1)c1ccncc1)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C16H18N4O2/c1-10-14(16(22)19-11(2)18-10)7-15(21)20-8-13(9-20)12-3-5-17-6-4-12/h3-6,13H,7-9H2,1-2H3,(H,18,19,22)
• InChIKey: UXXZMUARQQXBFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-5-{2-oxo-2-[3-(pyridin-4-yl)azetidin-1-yl]ethyl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2,6-dimethyl-5-{2-oxo-2-[3-(pyridin-4-yl)azetidin-1-yl]ethyl}-3H-pyrimidin-4-one
• 别名: 2,6-dimethyl-5-{2-oxo-2-[3-(4-pyridinyl)-1-azetidinyl]ethyl}-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.217209
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.97724825
• LogD (pH = 7.4): -0.8703487
• Log P: -0.86283445
• 摩尔折射率: 82.6588 cm^3
• 极化性: 31.146109 Å^3
• 极化表面积: 74.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.07
• LOG S: -1.33
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3