2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-N-[furan-2-yl(phenyl)methyl]acetamide

• ChemBase编号: 314408
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: c12n(nc(n1)CC(=O)NC(c1occc1)c1ccccc1)c(cc(n2)C)C
• Canonical SMILES: O=C(NC(c1ccco1)c1ccccc1)Cc1nc2n(n1)c(C)cc(n2)C
• InChI: InChI=1S/C20H19N5O2/c1-13-11-14(2)25-20(21-13)22-17(24-25)12-18(26)23-19(16-9-6-10-27-16)15-7-4-3-5-8-15/h3-11,19H,12H2,1-2H3,(H,23,26)
• InChIKey: DLBRHOAPEMNJFT-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}-N-[furan-2-yl(phenyl)methyl]acetamide
• IUPAC传统名: 2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-N-[furan-2-yl(phenyl)methyl]acetamide
• 别名: 2-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[2-furyl(phenyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.927676
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.103407
• LogD (pH = 7.4): 3.1033957
• Log P: 3.1034076
• 摩尔折射率: 112.3198 cm^3
• 极化性: 37.83233 Å^3
• 极化表面积: 85.32 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: 1
• Log P: 2.0
• LOG S: -3.54
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 5