2-(4-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}piperazin-1-yl)-1,3-benzothiazole

• ChemBase编号: 689147
• 分子式: C19H18N6OS
• 平均质量: 378.45082
• 单一同位素质量: 378.12628023
• SMILES: c1(c2n(nc1)cc(cn2)C)C(=O)N1CCN(c2nc3c(s2)cccc3)CC1
• Canonical SMILES: Cc1cnc2n(c1)ncc2C(=O)N1CCN(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C19H18N6OS/c1-13-10-20-17-14(11-21-25(17)12-13)18(26)23-6-8-24(9-7-23)19-22-15-4-2-3-5-16(15)27-19/h2-5,10-12H,6-9H2,1H3
• InChIKey: YIJNNXLBRYRCEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}piperazin-1-yl)-1,3-benzothiazole
• IUPAC传统名: 2-(4-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}piperazin-1-yl)-1,3-benzothiazole
• 别名: 3-{[4-(1,3-benzothiazol-2-yl)-1-piperazinyl]carbonyl}-6-methylpyrazolo[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): 3.0266461
• LogD (pH = 7.4): 3.0270965
• Log P: 3.0271022
• 摩尔折射率: 114.7792 cm^3
• 极化性: 39.653297 Å^3
• 极化表面积: 66.63 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: 4
• 质子供体: 0
• Log P: -0.25
• LOG S: -4.17
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 2