2-methyl-5-{2-oxo-2-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]ethyl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 522303
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)N1CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C1CCc2c(C1)cccc2)Cc1cnc([nH]c1=O)C
• InChI: InChI=1S/C21H26N4O2/c1-15-22-14-18(21(27)23-15)13-20(26)25-10-8-24(9-11-25)19-7-6-16-4-2-3-5-17(16)12-19/h2-5,14,19H,6-13H2,1H3,(H,22,23,27)
• InChIKey: UCCSYHCWYZQYNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{2-oxo-2-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]ethyl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-methyl-5-{2-oxo-2-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]ethyl}-3H-pyrimidin-4-one
• 别名: 2-methyl-5-{2-oxo-2-[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-1-piperazinyl]ethyl}-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.252435
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.260205
• LogD (pH = 7.4): 0.47398683
• Log P: 0.8558634
• 摩尔折射率: 104.5873 cm^3
• 极化性: 40.040176 Å^3
• 极化表面积: 65.01 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: 1
• Log P: 1.77
• LOG S: -3.38
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3