N-{[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl}-5-propylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 589029
• 分子式: C21H34N6
• 平均质量: 370.53486
• 单一同位素质量: 370.28449512
• SMILES: n12c(nc(cc1NCC1(N3CCN(CC3)C)CCCCC1)CCC)ccn2
• Canonical SMILES: CCCc1cc(NCC2(CCCCC2)N2CCN(CC2)C)n2c(n1)ccn2
• InChI: InChI=1S/C21H34N6/c1-3-7-18-16-20(27-19(24-18)8-11-23-27)22-17-21(9-5-4-6-10-21)26-14-12-25(2)13-15-26/h8,11,16,22H,3-7,9-10,12-15,17H2,1-2H3
• InChIKey: JYJYSCAYRLZCPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl}-5-propylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-{[1-(4-methylpiperazin-1-yl)cyclohexyl]methyl}-5-propylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-{[1-(4-methyl-1-piperazinyl)cyclohexyl]methyl}-5-propylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.09347482
• LogD (pH = 7.4): 1.5257127
• Log P: 3.08032
• 摩尔折射率: 122.0131 cm^3
• 极化性: 42.66685 Å^3
• 极化表面积: 48.7 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: 4
• 质子供体: 1
• Log P: 3.2
• LOG S: -3.63
• 极化表面积: 48.7 Å^2
• 可自由旋转的化学键: 6