N4-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)pyrimidine-2,4-diamine

• ChemBase编号: 642290
• 分子式: C17H25N7
• 平均质量: 327.4273
• 单一同位素质量: 327.21714384
• SMILES: c12n(nc(c1)CNc1nc(ncc1)N)CCN(C2)C1CCCCC1
• Canonical SMILES: Nc1nccc(n1)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C17H25N7/c18-17-19-7-6-16(21-17)20-11-13-10-15-12-23(8-9-24(15)22-13)14-4-2-1-3-5-14/h6-7,10,14H,1-5,8-9,11-12H2,(H3,18,19,20,21)
• InChIKey: WSFQDVDVUJBZGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)pyrimidine-2,4-diamine
• IUPAC传统名: N4-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)pyrimidine-2,4-diamine
• 别名: N~4~-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.820515
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8389868
• LogD (pH = 7.4): 0.9281364
• Log P: 1.6897798
• 摩尔折射率: 108.3352 cm^3
• 极化性: 35.617554 Å^3
• 极化表面积: 84.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.77
• LOG S: -2.09
• 极化表面积: 84.89 Å^2
• 可自由旋转的化学键: 4