2-methyl-5-propyl-4-(4-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}piperazin-1-yl)pyrimidine

• ChemBase编号: 540394
• 分子式: C19H25N7
• 平均质量: 351.4487
• 单一同位素质量: 351.21714384
• SMILES: c12c(cnn1cccn2)CN1CCN(c2nc(ncc2CCC)C)CC1
• Canonical SMILES: CCCc1cnc(nc1N1CCN(CC1)Cc1cnn2c1nccc2)C
• InChI: InChI=1S/C19H25N7/c1-3-5-16-12-21-15(2)23-19(16)25-10-8-24(9-11-25)14-17-13-22-26-7-4-6-20-18(17)26/h4,6-7,12-13H,3,5,8-11,14H2,1-2H3
• InChIKey: GBGDFNIMHKUVPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-propyl-4-(4-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}piperazin-1-yl)pyrimidine
• IUPAC传统名: 2-methyl-5-propyl-4-(4-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}piperazin-1-yl)pyrimidine
• 别名: 3-{[4-(2-methyl-5-propylpyrimidin-4-yl)piperazin-1-yl]methyl}pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.207177
• LogD (pH = 7.4): 2.943801
• Log P: 3.048507
• 摩尔折射率: 114.7103 cm^3
• 极化性: 38.54112 Å^3
• 极化表面积: 62.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.48
• LOG S: -2.88
• 极化表面积: 62.45 Å^2
• 可自由旋转的化学键: 5