2-amino-6-{4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 585500
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: n1c(cc(=O)[nH]c1N)N1CCN(Cc2cc(no2)c2ccccc2)CC1
• Canonical SMILES: O=c1cc(nc([nH]1)N)N1CCN(CC1)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C18H20N6O2/c19-18-20-16(11-17(25)21-18)24-8-6-23(7-9-24)12-14-10-15(22-26-14)13-4-2-1-3-5-13/h1-5,10-11H,6-9,12H2,(H3,19,20,21,25)
• InChIKey: UNCKFIUEXXEEJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-{4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-amino-6-{4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl}-3H-pyrimidin-4-one
• 别名: 2-amino-6-{4-[(3-phenylisoxazol-5-yl)methyl]piperazin-1-yl}pyrimidin-4(3H)-one

理论计算性质

JChem

• 摩尔折射率: 107.9002 cm^3
• 极化性: 37.869255 Å^3
• 极化表面积: 99.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.057225
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.14781718
• LogD (pH = 7.4): 1.2709849
• Log P: 1.4181811

Provided by Chembridge

• 极化表面积: 104.28 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2
• Log P: 0.5
• LOG S: -2.2