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

• ChemBase编号: 477577
• 分子式: C19H18N6O
• 平均质量: 346.38582
• 单一同位素质量: 346.15420923
• SMILES: n1(c(nc(n1)C(C)C)Cn1c(=O)nccc1)c1c2ncccc2ccc1
• Canonical SMILES: CC(c1nn(c(n1)Cn1cccnc1=O)c1cccc2c1nccc2)C
• InChI: InChI=1S/C19H18N6O/c1-13(2)18-22-16(12-24-11-5-10-21-19(24)26)25(23-18)15-8-3-6-14-7-4-9-20-17(14)15/h3-11,13H,12H2,1-2H3
• InChIKey: WMXJXPMWJBIZJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.083365
• LogD (pH = 7.4): 3.0857055
• Log P: 3.0857356
• 摩尔折射率: 99.198 cm^3
• 极化性: 38.76274 Å^3
• 极化表面积: 76.27 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: 0
• Log P: 1.29
• LOG S: -2.83
• 极化表面积: 78.49 Å^2
• 可自由旋转的化学键: 4