1-methyl-5-[4-(4-phenylpyrimidin-2-yl)piperazine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 859499
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: c1(C(=O)N2CCN(c3nc(c4ccccc4)ccn3)CC2)cn(c(=O)cc1)C
• Canonical SMILES: O=C(c1ccc(=O)n(c1)C)N1CCN(CC1)c1nccc(n1)c1ccccc1
• InChI: InChI=1S/C21H21N5O2/c1-24-15-17(7-8-19(24)27)20(28)25-11-13-26(14-12-25)21-22-10-9-18(23-21)16-5-3-2-4-6-16/h2-10,15H,11-14H2,1H3
• InChIKey: MBHOGHWMFYXJOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-[4-(4-phenylpyrimidin-2-yl)piperazine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-methyl-5-[4-(4-phenylpyrimidin-2-yl)piperazine-1-carbonyl]pyridin-2-one
• 别名: 1-methyl-5-{[4-(4-phenylpyrimidin-2-yl)piperazin-1-yl]carbonyl}pyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8355383
• LogD (pH = 7.4): 1.842503
• Log P: 1.8425925
• 摩尔折射率: 108.4799 cm^3
• 极化性: 41.3597 Å^3
• 极化表面积: 69.64 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: 1.42
• LOG S: -3.15
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3