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

• ChemBase编号: 672031
• 分子式: C18H27N5S
• 平均质量: 345.50548
• 单一同位素质量: 345.19871689
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCN(CC1)C1CCSCC1)C
• Canonical SMILES: Cc1cc(N2CCN(CC2)C2CCSCC2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C18H27N5S/c1-13-12-17(23-18(19-13)14(2)15(3)20-23)22-8-6-21(7-9-22)16-4-10-24-11-5-16/h12,16H,4-11H2,1-3H3
• InChIKey: SEPXWNJCAVEHCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(thian-4-yl)-4-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazine
• IUPAC传统名: 1-(thian-4-yl)-4-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazine
• 别名: 2,3,5-trimethyl-7-[4-(tetrahydro-2H-thiopyran-4-yl)-1-piperazinyl]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): -0.50570744
• LogD (pH = 7.4): 1.2538121
• Log P: 2.3262491
• 摩尔折射率: 112.1829 cm^3
• 极化性: 38.51054 Å^3
• 极化表面积: 36.67 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: 3
• 质子供体: 0
• Log P: 2.87
• LOG S: -3.16
• 极化表面积: 36.67 Å^2
• 可自由旋转的化学键: 2