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

• ChemBase编号: 716219
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c1(c(=O)n2c(nc1)cccc2C)C(=O)N1CC(NCC1)c1ccccc1
• Canonical SMILES: O=C(c1cnc2n(c1=O)c(C)ccc2)N1CCNC(C1)c1ccccc1
• InChI: InChI=1S/C20H20N4O2/c1-14-6-5-9-18-22-12-16(20(26)24(14)18)19(25)23-11-10-21-17(13-23)15-7-3-2-4-8-15/h2-9,12,17,21H,10-11,13H2,1H3
• InChIKey: NBYALJPHFNUAFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-3-(3-phenylpiperazine-1-carbonyl)-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 6-methyl-3-(3-phenylpiperazine-1-carbonyl)pyrido[1,2-a]pyrimidin-4-one
• 别名: 6-methyl-3-[(3-phenylpiperazin-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: 1
• LogD (pH = 5.5): -0.49016586
• LogD (pH = 7.4): 0.99973774
• Log P: 1.2161034
• 摩尔折射率: 101.4763 cm^3
• 极化性: 37.86715 Å^3
• 极化表面积: 65.01 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: 1
• Log P: 1.01
• LOG S: -2.6
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 2