1-{[1-(1-methylpiperidin-4-yl)-3-phenyl-1H-1,2,4-triazol-5-yl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 427327
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(nc(nn1C1CCN(CC1)C)c1ccccc1)Cn1c(=O)[nH]c(=O)cc1
• Canonical SMILES: CN1CCC(CC1)n1nc(nc1Cn1ccc(=O)[nH]c1=O)c1ccccc1
• InChI: InChI=1S/C19H22N6O2/c1-23-10-7-15(8-11-23)25-16(13-24-12-9-17(26)21-19(24)27)20-18(22-25)14-5-3-2-4-6-14/h2-6,9,12,15H,7-8,10-11,13H2,1H3,(H,21,26,27)
• InChIKey: IDGMGNRVVZERNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(1-methylpiperidin-4-yl)-3-phenyl-1H-1,2,4-triazol-5-yl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-{[2-(1-methylpiperidin-4-yl)-5-phenyl-1,2,4-triazol-3-yl]methyl}-3H-pyrimidine-2,4-dione
• 别名: 1-{[1-(1-methylpiperidin-4-yl)-3-phenyl-1H-1,2,4-triazol-5-yl]methyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.79964
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5292346
• LogD (pH = 7.4): 0.1805499
• Log P: 1.3361813
• 摩尔折射率: 123.7453 cm^3
• 极化性: 38.954456 Å^3
• 极化表面积: 83.36 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: 5
• 质子供体: 1
• Log P: 1.32
• LOG S: -3.0
• 极化表面积: 88.81 Å^2
• 可自由旋转的化学键: 4