2-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 592185
• 分子式: C20H22N6
• 平均质量: 346.42888
• 单一同位素质量: 346.19059473
• SMILES: n12c(nc(cc1NCCCc1cn(nc1)C)c1ccccc1)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2NCCCc1cnn(c1)C)c1ccccc1
• InChI: InChI=1S/C20H22N6/c1-15-11-20-23-18(17-8-4-3-5-9-17)12-19(26(20)24-15)21-10-6-7-16-13-22-25(2)14-16/h3-5,8-9,11-14,21H,6-7,10H2,1-2H3
• InChIKey: HXMPRKMFVPGHCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 2-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 2-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2646008
• LogD (pH = 7.4): 3.265045
• Log P: 3.2650506
• 摩尔折射率: 125.4484 cm^3
• 极化性: 39.862972 Å^3
• 极化表面积: 60.04 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: 3
• 质子供体: 1
• Log P: 3.46
• LOG S: -4.68
• 极化表面积: 60.04 Å^2
• 可自由旋转的化学键: 6