4-methyl-5-[1-(3-methylpyridin-4-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-2-(pyridin-3-yl)pyrimidine

• ChemBase编号: 463354
• 分子式: C21H21N7
• 平均质量: 371.43834
• 单一同位素质量: 371.18584371
• SMILES: c1(n(nc(n1)C(C)C)c1c(cncc1)C)c1c(nc(nc1)c1cnccc1)C
• Canonical SMILES: CC(c1nc(n(n1)c1ccncc1C)c1cnc(nc1C)c1cccnc1)C
• InChI: InChI=1S/C21H21N7/c1-13(2)19-26-21(28(27-19)18-7-9-23-10-14(18)3)17-12-24-20(25-15(17)4)16-6-5-8-22-11-16/h5-13H,1-4H3
• InChIKey: YQAQIYAKFCEEPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5-[1-(3-methylpyridin-4-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-2-(pyridin-3-yl)pyrimidine
• IUPAC传统名: 5-[5-isopropyl-2-(3-methylpyridin-4-yl)-1,2,4-triazol-3-yl]-4-methyl-2-(pyridin-3-yl)pyrimidine
• 别名: 5-[3-isopropyl-1-(3-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]-4-methyl-2-pyridin-3-ylpyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.7373762
• LogD (pH = 7.4): 3.3158789
• Log P: 3.736516
• 摩尔折射率: 129.9155 cm^3
• 极化性: 42.487137 Å^3
• 极化表面积: 82.27 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: 6
• 质子供体: 0
• Log P: 2.57
• LOG S: -4.11
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 4