6-methyl-3-[3-(pyridin-3-yl)azetidine-1-carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 400805
• 分子式: C18H16N4O2
• 平均质量: 320.34524
• 单一同位素质量: 320.12732577
• SMILES: c1(c(=O)n2c(nc1)cccc2C)C(=O)N1CC(C1)c1cnccc1
• Canonical SMILES: O=C(c1cnc2n(c1=O)c(C)ccc2)N1CC(C1)c1cccnc1
• InChI: InChI=1S/C18H16N4O2/c1-12-4-2-6-16-20-9-15(18(24)22(12)16)17(23)21-10-14(11-21)13-5-3-7-19-8-13/h2-9,14H,10-11H2,1H3
• InChIKey: AXDQSIBRCRASQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-3-[3-(pyridin-3-yl)azetidine-1-carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 6-methyl-3-[3-(pyridin-3-yl)azetidine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
• 别名: 6-methyl-3-{[3-(3-pyridinyl)-1-azetidinyl]carbonyl}-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): 0.167059
• LogD (pH = 7.4): 0.2504774
• Log P: 0.2516815
• 摩尔折射率: 91.689 cm^3
• 极化性: 33.609634 Å^3
• 极化表面积: 65.87 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.07
• LOG S: -1.49
• 极化表面积: 67.57 Å^2
• 可自由旋转的化学键: 2