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

• ChemBase编号: 648935
• 分子式: C19H26N6S
• 平均质量: 370.51494
• 单一同位素质量: 370.19396586
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCN(Cc2nc(sc2)C)CC1)CC
• Canonical SMILES: CCc1cc(N2CCN(CC2)Cc2csc(n2)C)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C19H26N6S/c1-5-16-10-18(25-19(21-16)13(2)14(3)22-25)24-8-6-23(7-9-24)11-17-12-26-15(4)20-17/h10,12H,5-9,11H2,1-4H3
• InChIKey: YHGGTPMOLCMULM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine
• IUPAC传统名: 1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine
• 别名: 5-ethyl-2,3-dimethyl-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): 1.9948066
• LogD (pH = 7.4): 2.7361643
• Log P: 2.7619271
• 摩尔折射率: 116.0962 cm^3
• 极化性: 39.78563 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: 2.69
• LOG S: -3.19
• 极化表面积: 49.56 Å^2
• 可自由旋转的化学键: 4