2,6-dimethyl-5-{[3-(propan-2-yl)-1-(quinolin-8-yl)-1H-1,2,4-triazol-5-yl]methyl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 560422
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: n1(c(nc(n1)C(C)C)Cc1c(=O)[nH]c(nc1C)C)c1c2ncccc2ccc1
• Canonical SMILES: CC(c1nn(c(n1)Cc1c(C)nc([nH]c1=O)C)c1cccc2c1nccc2)C
• InChI: InChI=1S/C21H22N6O/c1-12(2)20-25-18(11-16-13(3)23-14(4)24-21(16)28)27(26-20)17-9-5-7-15-8-6-10-22-19(15)17/h5-10,12H,11H2,1-4H3,(H,23,24,28)
• InChIKey: OCOIHDJHKSXSBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-5-{[3-(propan-2-yl)-1-(quinolin-8-yl)-1H-1,2,4-triazol-5-yl]methyl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-{[5-isopropyl-2-(quinolin-8-yl)-1,2,4-triazol-3-yl]methyl}-2,6-dimethyl-3H-pyrimidin-4-one
• 别名: 5-[(3-isopropyl-1-quinolin-8-yl-1H-1,2,4-triazol-5-yl)methyl]-2,6-dimethylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.220051
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0105388
• LogD (pH = 7.4): 3.0069447
• Log P: 3.0129316
• 摩尔折射率: 108.9302 cm^3
• 极化性: 42.452354 Å^3
• 极化表面积: 85.06 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: 2.19
• LOG S: -3.8
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 4