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

• ChemBase编号: 714843
• 分子式: C23H25N3O
• 平均质量: 359.4641
• 单一同位素质量: 359.19976244
• SMILES: n1c([nH]c(=O)cc1C(C)C)c1cc(CN2C(CC2)c2ccccc2)ccc1
• Canonical SMILES: CC(c1cc(=O)[nH]c(n1)c1cccc(c1)CN1CCC1c1ccccc1)C
• InChI: InChI=1S/C23H25N3O/c1-16(2)20-14-22(27)25-23(24-20)19-10-6-7-17(13-19)15-26-12-11-21(26)18-8-4-3-5-9-18/h3-10,13-14,16,21H,11-12,15H2,1-2H3,(H,24,25,27)
• InChIKey: PYDTZKFAFYJVIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.113557
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4993118
• LogD (pH = 7.4): 3.2629993
• Log P: 3.7713428
• 摩尔折射率: 110.5568 cm^3
• 极化性: 41.952377 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.9
• LOG S: -5.15
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5