6-methyl-5-[3-(1H-pyrazol-5-yl)phenyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 791816
• 分子式: C14H12N4O2
• 平均质量: 268.27068
• 单一同位素质量: 268.09602564
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)c1cc(c2[nH]ncc2)ccc1
• Canonical SMILES: Cc1[nH]c(=O)[nH]c(=O)c1c1cccc(c1)c1ccn[nH]1
• InChI: InChI=1S/C14H12N4O2/c1-8-12(13(19)17-14(20)16-8)10-4-2-3-9(7-10)11-5-6-15-18-11/h2-7H,1H3,(H,15,18)(H2,16,17,19,20)
• InChIKey: AYOQWNPXBKYSFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-5-[3-(1H-pyrazol-5-yl)phenyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-methyl-5-[3-(2H-pyrazol-3-yl)phenyl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-methyl-5-[3-(1H-pyrazol-5-yl)phenyl]-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.902301
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.8861031
• LogD (pH = 7.4): 0.8849297
• Log P: 0.88628
• 摩尔折射率: 74.9416 cm^3
• 极化性: 28.791716 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.44
• LOG S: -2.38
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 2