2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-1-[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 460520
• 分子式: C16H20N8O
• 平均质量: 340.383
• 单一同位素质量: 340.1760073
• SMILES: c12n(nc(n1)CC(=O)N1C(c3nc(n[nH]3)C)CCC1)c(cc(n2)C)C
• Canonical SMILES: Cc1n[nH]c(n1)C1CCCN1C(=O)Cc1nc2n(n1)c(C)cc(n2)C
• InChI: InChI=1S/C16H20N8O/c1-9-7-10(2)24-16(17-9)19-13(22-24)8-14(25)23-6-4-5-12(23)15-18-11(3)20-21-15/h7,12H,4-6,8H2,1-3H3,(H,18,20,21)
• InChIKey: DWROPGFJYTYXSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-1-[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-1-[2-(5-methyl-2H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone
• 别名: 5,7-dimethyl-2-{2-[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-2-oxoethyl}[1,2,4]triazolo[1,5-a]pyrimidine

理论计算性质

JChem

• Acid pKa: 8.336032
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3936687
• LogD (pH = 7.4): 1.348133
• Log P: 1.3943342
• 摩尔折射率: 104.642 cm^3
• 极化性: 33.92578 Å^3
• 极化表面积: 104.96 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: 6
• 质子供体: 1
• Log P: -0.38
• LOG S: -2.67
• 极化表面积: 104.96 Å^2
• 可自由旋转的化学键: 3