1-(4-methoxyphenyl)-2,2-dimethyl-4-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}piperazine

• ChemBase编号: 673385
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)N1CC(N(CC1)c1ccc(cc1)OC)(C)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1(C)C)C(=O)c1cnc2n(c1C)ncc2
• InChI: InChI=1S/C21H25N5O2/c1-15-18(13-22-19-9-10-23-26(15)19)20(27)24-11-12-25(21(2,3)14-24)16-5-7-17(28-4)8-6-16/h5-10,13H,11-12,14H2,1-4H3
• InChIKey: YSIWTEVXMHSRHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-2,2-dimethyl-4-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}piperazine
• IUPAC传统名: 1-(4-methoxyphenyl)-2,2-dimethyl-4-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}piperazine
• 别名: 6-{[4-(4-methoxyphenyl)-3,3-dimethyl-1-piperazinyl]carbonyl}-7-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): 2.4144552
• LogD (pH = 7.4): 2.4280703
• Log P: 2.4282465
• 摩尔折射率: 119.8639 cm^3
• 极化性: 40.56544 Å^3
• 极化表面积: 62.97 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: 1.72
• LOG S: -3.44
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 3