6-butyl-2-{4-[(3-hydroxyazetidin-1-yl)methyl]phenyl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 862504
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1([nH]c(=O)cc(n1)CCCC)c1ccc(CN2CC(C2)O)cc1
• Canonical SMILES: CCCCc1nc([nH]c(=O)c1)c1ccc(cc1)CN1CC(C1)O
• InChI: InChI=1S/C18H23N3O2/c1-2-3-4-15-9-17(23)20-18(19-15)14-7-5-13(6-8-14)10-21-11-16(22)12-21/h5-9,16,22H,2-4,10-12H2,1H3,(H,19,20,23)
• InChIKey: JQNOOJYCEHIBGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-butyl-2-{4-[(3-hydroxyazetidin-1-yl)methyl]phenyl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-butyl-2-{4-[(3-hydroxyazetidin-1-yl)methyl]phenyl}-3H-pyrimidin-4-one
• 别名: 6-butyl-2-{4-[(3-hydroxyazetidin-1-yl)methyl]phenyl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.073577
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9089348
• LogD (pH = 7.4): 2.0173767
• Log P: 2.0983598
• 摩尔折射率: 92.1015 cm^3
• 极化性: 34.789993 Å^3
• 极化表面积: 64.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.38
• LOG S: -3.52
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 6