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

• ChemBase编号: 865958
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N1CC(C1)Oc1c(cccc1C)C
• Canonical SMILES: Cc1cccc(c1OC1CN(C1)C(=O)c1cnc2n(c1=O)cccc2)C
• InChI: InChI=1S/C20H19N3O3/c1-13-6-5-7-14(2)18(13)26-15-11-22(12-15)19(24)16-10-21-17-8-3-4-9-23(17)20(16)25/h3-10,15H,11-12H2,1-2H3
• InChIKey: AWPZFKASVBTMOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 3-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
• 别名: 3-{[3-(2,6-dimethylphenoxy)azetidin-1-yl]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): 2.3248532
• LogD (pH = 7.4): 2.3248534
• Log P: 2.3248534
• 摩尔折射率: 98.9548 cm^3
• 极化性: 36.876495 Å^3
• 极化表面积: 62.21 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: 1.51
• LOG S: -3.04
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3