1-{3-oxo-3-[3-(pyridin-2-yl)azetidin-1-yl]propyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 756305
• 分子式: C15H16N4O3
• 平均质量: 300.31254
• 单一同位素质量: 300.12224039
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1CC(C1)c1ncccc1
• Canonical SMILES: O=C(N1CC(C1)c1ccccn1)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C15H16N4O3/c20-13-4-7-18(15(22)17-13)8-5-14(21)19-9-11(10-19)12-3-1-2-6-16-12/h1-4,6-7,11H,5,8-10H2,(H,17,20,22)
• InChIKey: AIZOOMRCORPTKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-oxo-3-[3-(pyridin-2-yl)azetidin-1-yl]propyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-{3-oxo-3-[3-(pyridin-2-yl)azetidin-1-yl]propyl}-3H-pyrimidine-2,4-dione
• 别名: 1-{3-oxo-3-[3-(2-pyridinyl)-1-azetidinyl]propyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.762033
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.70312965
• LogD (pH = 7.4): -0.6724255
• Log P: -0.67013186
• 摩尔折射率: 77.9864 cm^3
• 极化性: 29.832624 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.34
• LOG S: -0.26
• 极化表面积: 88.06 Å^2
• 可自由旋转的化学键: 4