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

• ChemBase编号: 451601
• 分子式: C18H24N6S
• 平均质量: 356.48836
• 单一同位素质量: 356.1783158
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCN(Cc2nc(sc2)C)CC1)C
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)c1cc(C)nc2n1nc(c2C)C
• InChI: InChI=1S/C18H24N6S/c1-12-9-17(24-18(19-12)13(2)14(3)21-24)23-7-5-22(6-8-23)10-16-11-25-15(4)20-16/h9,11H,5-8,10H2,1-4H3
• InChIKey: ROBOFSSMGSMSCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazine
• IUPAC传统名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazine
• 别名: 2,3,5-trimethyl-7-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-piperazinyl}pyrazolo[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): 1.2909617
• LogD (pH = 7.4): 2.0353978
• Log P: 2.0613914
• 摩尔折射率: 111.4693 cm^3
• 极化性: 37.94774 Å^3
• 极化表面积: 49.56 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: 4
• 质子供体: 0
• Log P: 2.16
• LOG S: -2.64
• 极化表面积: 49.56 Å^2
• 可自由旋转的化学键: 3