3-methyl-1-phenyl-2-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]-1,2-diazinane

• ChemBase编号: 342027
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c12n(c(cc(C(=O)N3N(c4ccccc4)CCCC3C)n1)C(C)C)ncn2
• Canonical SMILES: CC1CCCN(N1C(=O)c1cc(C(C)C)n2c(n1)ncn2)c1ccccc1
• InChI: InChI=1S/C20H24N6O/c1-14(2)18-12-17(23-20-21-13-22-25(18)20)19(27)26-15(3)8-7-11-24(26)16-9-5-4-6-10-16/h4-6,9-10,12-15H,7-8,11H2,1-3H3
• InChIKey: LARBUXFJOUQLDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-phenyl-2-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]-1,2-diazinane
• IUPAC传统名: 2-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl}-3-methyl-1-phenyl-1,2-diazinane
• 别名: 7-isopropyl-5-[(6-methyl-2-phenyltetrahydro-1(2H)-pyridazinyl)carbonyl][1,2,4]triazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.7311373
• LogD (pH = 7.4): 3.731266
• Log P: 3.7312675
• 摩尔折射率: 126.799 cm^3
• 极化性: 39.018864 Å^3
• 极化表面积: 66.63 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: 4
• 质子供体: 0
• Log P: 1.83
• LOG S: -3.42
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 3