1-[(3-methylphenyl)methyl]-4-{4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbonyl}piperazin-2-one

• ChemBase编号: 779043
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N1CC(=O)N(Cc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1=O)C(=O)c1cnc2n(c1=O)cccc2
• InChI: InChI=1S/C21H20N4O3/c1-15-5-4-6-16(11-15)13-23-9-10-24(14-19(23)26)20(27)17-12-22-18-7-2-3-8-25(18)21(17)28/h2-8,11-12H,9-10,13-14H2,1H3
• InChIKey: KWOGHKZVHKTLMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methylphenyl)methyl]-4-{4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbonyl}piperazin-2-one
• IUPAC传统名: 1-[(3-methylphenyl)methyl]-4-{4-oxopyrido[1,2-a]pyrimidine-3-carbonyl}piperazin-2-one
• 别名: 3-{[4-(3-methylbenzyl)-3-oxo-1-piperazinyl]carbonyl}-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 18.404064
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.950481
• LogD (pH = 7.4): 0.9504813
• Log P: 0.9504813
• 摩尔折射率: 106.004 cm^3
• 极化性: 39.329533 Å^3
• 极化表面积: 73.29 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: 1.03
• LOG S: -2.16
• 极化表面积: 74.99 Å^2
• 可自由旋转的化学键: 3