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

• ChemBase编号: 489915
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: n1(nc(nc1CCn1c(=O)nc(cc1C)C)C(C)C)c1ncccc1
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCc1nc(nn1c1ccccn1)C(C)C
• InChI: InChI=1S/C18H22N6O/c1-12(2)17-21-16(24(22-17)15-7-5-6-9-19-15)8-10-23-14(4)11-13(3)20-18(23)25/h5-7,9,11-12H,8,10H2,1-4H3
• InChIKey: YWRIMCBNYSYYJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.882957
• LogD (pH = 7.4): 2.8830023
• Log P: 2.8830028
• 摩尔折射率: 98.4283 cm^3
• 极化性: 36.10508 Å^3
• 极化表面积: 76.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.05
• LOG S: -2.57
• 极化表面积: 78.49 Å^2
• 可自由旋转的化学键: 5