2,6-dimethyl-5-{2-oxo-2-[4-(2-phenoxyethyl)piperazin-1-yl]ethyl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 828432
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1CCN(CC1)CCOc1ccccc1
• Canonical SMILES: Cc1nc(C)c(c(=O)[nH]1)CC(=O)N1CCN(CC1)CCOc1ccccc1
• InChI: InChI=1S/C20H26N4O3/c1-15-18(20(26)22-16(2)21-15)14-19(25)24-10-8-23(9-11-24)12-13-27-17-6-4-3-5-7-17/h3-7H,8-14H2,1-2H3,(H,21,22,26)
• InChIKey: RWSGMHLDJUUCDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-5-{2-oxo-2-[4-(2-phenoxyethyl)piperazin-1-yl]ethyl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2,6-dimethyl-5-{2-oxo-2-[4-(2-phenoxyethyl)piperazin-1-yl]ethyl}-3H-pyrimidin-4-one
• 别名: 2,6-dimethyl-5-{2-oxo-2-[4-(2-phenoxyethyl)-1-piperazinyl]ethyl}-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.21871
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9410285
• LogD (pH = 7.4): 0.24821723
• Log P: 0.34444484
• 摩尔折射率: 104.0102 cm^3
• 极化性: 39.767178 Å^3
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.28
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 6