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

• ChemBase编号: 777899
• 分子式: C18H27N7
• 平均质量: 341.45388
• 单一同位素质量: 341.2327939
• SMILES: c12n(nc(c1)CNc1nc(nc(c1)C)N)CCN(C2)C1CCCCC1
• Canonical SMILES: Cc1cc(NCc2nn3c(c2)CN(CC3)C2CCCCC2)nc(n1)N
• InChI: InChI=1S/C18H27N7/c1-13-9-17(22-18(19)21-13)20-11-14-10-16-12-24(7-8-25(16)23-14)15-5-3-2-4-6-15/h9-10,15H,2-8,11-12H2,1H3,(H3,19,20,21,22)
• InChIKey: UWAPTNKUWAACJN-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)-6-methylpyrimidine-2,4-diamine
• IUPAC传统名: N4-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-6-methylpyrimidine-2,4-diamine
• 别名: N~4~-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-6-methylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.013744
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.227135
• LogD (pH = 7.4): 0.5790399
• Log P: 1.82115
• 摩尔折射率: 112.9267 cm^3
• 极化性: 37.379986 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: 2.23
• LOG S: -2.59
• 极化表面积: 84.89 Å^2
• 可自由旋转的化学键: 4