1-(thian-4-yl)-4-{2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}piperazine

• ChemBase编号: 733204
• 分子式: C19H27N5OS
• 平均质量: 373.51558
• 单一同位素质量: 373.19363151
• SMILES: c12c(c(nn1c(cc(n2)C)C)C)C(=O)N1CCN(CC1)C1CCSCC1
• Canonical SMILES: Cc1cc(C)n2c(n1)c(c(n2)C)C(=O)N1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C19H27N5OS/c1-13-12-14(2)24-18(20-13)17(15(3)21-24)19(25)23-8-6-22(7-9-23)16-4-10-26-11-5-16/h12,16H,4-11H2,1-3H3
• InChIKey: YUCMMRWBGJIAPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(thian-4-yl)-4-{2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}piperazine
• IUPAC传统名: 1-(thian-4-yl)-4-{2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}piperazine
• 别名: 2,5,7-trimethyl-3-{[4-(tetrahydro-2H-thiopyran-4-yl)piperazin-1-yl]carbonyl}pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0523076
• LogD (pH = 7.4): 0.64822024
• Log P: 1.1130465
• 摩尔折射率: 117.4813 cm^3
• 极化性: 40.22857 Å^3
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.15
• LOG S: -3.36
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 2