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

• ChemBase编号: 564842
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: n1c([nH]c(=O)cc1C1CCC1)c1cc(CN2CC(C2)O)ccc1
• Canonical SMILES: OC1CN(C1)Cc1cccc(c1)c1nc(cc(=O)[nH]1)C1CCC1
• InChI: InChI=1S/C18H21N3O2/c22-15-10-21(11-15)9-12-3-1-6-14(7-12)18-19-16(8-17(23)20-18)13-4-2-5-13/h1,3,6-8,13,15,22H,2,4-5,9-11H2,(H,19,20,23)
• InChIKey: OTJDSLACVVETTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.069729
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5809246
• LogD (pH = 7.4): 1.5030626
• Log P: 1.5550381
• 摩尔折射率: 90.1699 cm^3
• 极化性: 34.061806 Å^3
• 极化表面积: 64.93 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: 2
• Log P: 1.8
• LOG S: -3.01
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4