1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazine

• ChemBase编号: 466590
• 分子式: C18H24N6S
• 平均质量: 356.48836
• 单一同位素质量: 356.1783158
• SMILES: c1(n2c(nc(c1)C(C)C)ccn2)N1CCN(Cc2nc(sc2)C)CC1
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)c1cc(nc2n1ncc2)C(C)C
• InChI: InChI=1S/C18H24N6S/c1-13(2)16-10-18(24-17(21-16)4-5-19-24)23-8-6-22(7-9-23)11-15-12-25-14(3)20-15/h4-5,10,12-13H,6-9,11H2,1-3H3
• InChIKey: NSWJHVVDTBYMLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazine
• IUPAC传统名: 1-{5-isopropylpyrazolo[1,5-a]pyrimidin-7-yl}-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine
• 别名: 5-isopropyl-7-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}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): 1.8982586
• LogD (pH = 7.4): 2.6347117
• Log P: 2.660122
• 摩尔折射率: 111.038 cm^3
• 极化性: 38.10517 Å^3
• 极化表面积: 49.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.12
• LOG S: -2.6
• 极化表面积: 49.56 Å^2
• 可自由旋转的化学键: 4