1-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]-4-(thian-4-yl)piperazine

• ChemBase编号: 535334
• 分子式: C18H26N6OS
• 平均质量: 374.50364
• 单一同位素质量: 374.18888048
• SMILES: c12n(c(cc(n1)C(=O)N1CCN(CC1)C1CCSCC1)C(C)C)ncn2
• Canonical SMILES: CC(c1cc(nc2n1ncn2)C(=O)N1CCN(CC1)C1CCSCC1)C
• InChI: InChI=1S/C18H26N6OS/c1-13(2)16-11-15(21-18-19-12-20-24(16)18)17(25)23-7-5-22(6-8-23)14-3-9-26-10-4-14/h11-14H,3-10H2,1-2H3
• InChIKey: LHLMHGGPWSNGMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]-4-(thian-4-yl)piperazine
• IUPAC传统名: 1-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl}-4-(thian-4-yl)piperazine
• 别名: 7-isopropyl-5-{[4-(tetrahydro-2H-thiopyran-4-yl)piperazin-1-yl]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): -0.33435547
• LogD (pH = 7.4): 1.3137494
• Log P: 1.6832317
• 摩尔折射率: 116.7532 cm^3
• 极化性: 39.52809 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: 5
• 质子供体: 0
• Log P: 0.29
• LOG S: -3.49
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 3