5-{2-[2-(2,2-dimethyloxan-4-yl)-1H-imidazol-1-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 828238
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CCn1c(ncc1)C1CC(OCC1)(C)C
• Canonical SMILES: O=c1[nH]c(=O)[nH]cc1CCn1ccnc1C1CCOC(C1)(C)C
• InChI: InChI=1S/C16H22N4O3/c1-16(2)9-11(4-8-23-16)13-17-5-7-20(13)6-3-12-10-18-15(22)19-14(12)21/h5,7,10-11H,3-4,6,8-9H2,1-2H3,(H2,18,19,21,22)
• InChIKey: DXNSWGRYXYPWGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[2-(2,2-dimethyloxan-4-yl)-1H-imidazol-1-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{2-[2-(2,2-dimethyloxan-4-yl)imidazol-1-yl]ethyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{2-[2-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1H-imidazol-1-yl]ethyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 10.012578
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.56328905
• LogD (pH = 7.4): 0.25380665
• Log P: 0.38640067
• 摩尔折射率: 84.7527 cm^3
• 极化性: 32.388515 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.85
• LOG S: -2.25
• 极化表面积: 92.77 Å^2
• 可自由旋转的化学键: 4