9-methyl-2-{[3-(pyridin-3-yl)azetidin-1-yl]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 833640
• 分子式: C18H18N4O
• 平均质量: 306.36172
• 单一同位素质量: 306.14806122
• SMILES: n12c(nc(cc1=O)CN1CC(C1)c1cnccc1)c(ccc2)C
• Canonical SMILES: Cc1cccn2c1nc(CN1CC(C1)c1cccnc1)cc2=O
• InChI: InChI=1S/C18H18N4O/c1-13-4-3-7-22-17(23)8-16(20-18(13)22)12-21-10-15(11-21)14-5-2-6-19-9-14/h2-9,15H,10-12H2,1H3
• InChIKey: SYLWAZYDQXSNSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methyl-2-{[3-(pyridin-3-yl)azetidin-1-yl]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 9-methyl-2-{[3-(pyridin-3-yl)azetidin-1-yl]methyl}pyrido[1,2-a]pyrimidin-4-one
• 别名: 9-methyl-2-{[3-(3-pyridinyl)-1-azetidinyl]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4285068
• LogD (pH = 7.4): 0.9387331
• Log P: 1.0814159
• 摩尔折射率: 91.6267 cm^3
• 极化性: 33.84273 Å^3
• 极化表面积: 48.8 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: 0
• Log P: 1.48
• LOG S: -1.4
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 3