6-methyl-3-[1-(3-methylpyridin-4-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 740935
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: c1(n(nc(n1)C(C)C)c1c(cncc1)C)c1c(=O)n2c(nc1)cccc2C
• Canonical SMILES: CC(c1nc(n(n1)c1ccncc1C)c1cnc2n(c1=O)c(C)ccc2)C
• InChI: InChI=1S/C20H20N6O/c1-12(2)18-23-19(26(24-18)16-8-9-21-10-13(16)3)15-11-22-17-7-5-6-14(4)25(17)20(15)27/h5-12H,1-4H3
• InChIKey: LCUFPTNKUIYYDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-3-[1-(3-methylpyridin-4-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 3-[5-isopropyl-2-(3-methylpyridin-4-yl)-1,2,4-triazol-3-yl]-6-methylpyrido[1,2-a]pyrimidin-4-one
• 别名: 3-[3-isopropyl-1-(3-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]-6-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.650947
• LogD (pH = 7.4): 3.2431624
• Log P: 3.6390727
• 摩尔折射率: 106.9234 cm^3
• 极化性: 39.23142 Å^3
• 极化表面积: 76.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.39
• LOG S: -3.87
• 极化表面积: 77.97 Å^2
• 可自由旋转的化学键: 3