5-{2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-2-oxoethyl}-2,6-dimethyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 654178
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1CCN(c2nc3c(o2)cccc3)CC1
• Canonical SMILES: Cc1nc(C)c(c(=O)[nH]1)CC(=O)N1CCN(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C19H21N5O3/c1-12-14(18(26)21-13(2)20-12)11-17(25)23-7-9-24(10-8-23)19-22-15-5-3-4-6-16(15)27-19/h3-6H,7-11H2,1-2H3,(H,20,21,26)
• InChIKey: VKLVBEFCJWRYCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-2-oxoethyl}-2,6-dimethyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-{2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-2-oxoethyl}-2,6-dimethyl-3H-pyrimidin-4-one
• 别名: 5-{2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-2-oxoethyl}-2,6-dimethylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.217179
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6223009
• LogD (pH = 7.4): 0.6165725
• Log P: 0.622385
• 摩尔折射率: 100.0949 cm^3
• 极化性: 38.517246 Å^3
• 极化表面积: 91.04 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: 5
• 质子供体: 1
• Log P: 1.57
• LOG S: -3.22
• 极化表面积: 95.33 Å^2
• 可自由旋转的化学键: 3