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

• ChemBase编号: 400106
• 分子式: C18H24N6S
• 平均质量: 356.48836
• 单一同位素质量: 356.1783158
• SMILES: c12n(ncc1CN1CCN(Cc3nc(sc3)C)CC1)c(cc(n2)C)C
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)Cc1cnn2c1nc(C)cc2C
• InChI: InChI=1S/C18H24N6S/c1-13-8-14(2)24-18(20-13)16(9-19-24)10-22-4-6-23(7-5-22)11-17-12-25-15(3)21-17/h8-9,12H,4-7,10-11H2,1-3H3
• InChIKey: FVHIMZVHLSHIAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine
• IUPAC传统名: 1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine
• 别名: 5,7-dimethyl-3-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}methyl)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): -0.092680074
• LogD (pH = 7.4): 1.2307986
• Log P: 1.3602229
• 摩尔折射率: 111.8471 cm^3
• 极化性: 38.41231 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: 5
• 质子供体: 0
• Log P: 0.35
• LOG S: -1.09
• 极化表面积: 49.56 Å^2
• 可自由旋转的化学键: 4