1-(2-methyl-6-propylpyrimidin-4-yl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}piperidin-4-amine

• ChemBase编号: 852792
• 分子式: C20H27N7
• 平均质量: 365.47528
• 单一同位素质量: 365.2327939
• SMILES: c12n(ncc1CNC1CCN(c3nc(nc(c3)CCC)C)CC1)cccn2
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCC(CC1)NCc1cnn2c1nccc2
• InChI: InChI=1S/C20H27N7/c1-3-5-18-12-19(25-15(2)24-18)26-10-6-17(7-11-26)22-13-16-14-23-27-9-4-8-21-20(16)27/h4,8-9,12,14,17,22H,3,5-7,10-11,13H2,1-2H3
• InChIKey: DLKYHMITISXGSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyl-6-propylpyrimidin-4-yl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}piperidin-4-amine
• IUPAC传统名: 1-(2-methyl-6-propylpyrimidin-4-yl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}piperidin-4-amine
• 别名: 1-(2-methyl-6-propylpyrimidin-4-yl)-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6850041
• LogD (pH = 7.4): 0.9985758
• Log P: 2.7770243
• 摩尔折射率: 118.3928 cm^3
• 极化性: 40.380993 Å^3
• 极化表面积: 71.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.7
• LOG S: -2.31
• 极化表面积: 71.24 Å^2
• 可自由旋转的化学键: 6