N4-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-N2,6-dimethylpyrimidine-2,4-diamine

• ChemBase编号: 601611
• 分子式: C19H29N7
• 平均质量: 355.48046
• 单一同位素质量: 355.24844396
• SMILES: c12n(nc(c1)CNc1nc(nc(c1)C)NC)CCN(C2)C1CCCCC1
• Canonical SMILES: CNc1nc(NCc2nn3c(c2)CN(CC3)C2CCCCC2)cc(n1)C
• InChI: InChI=1S/C19H29N7/c1-14-10-18(23-19(20-2)22-14)21-12-15-11-17-13-25(8-9-26(17)24-15)16-6-4-3-5-7-16/h10-11,16H,3-9,12-13H2,1-2H3,(H2,20,21,22,23)
• InChIKey: NHQPVYTXNCPZTO-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)-N2,6-dimethylpyrimidine-2,4-diamine
• IUPAC传统名: N4-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-N2,6-dimethylpyrimidine-2,4-diamine
• 别名: N~4~-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-N~2~,6-dimethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.988733
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8929883
• LogD (pH = 7.4): 1.0018982
• Log P: 2.122854
• 摩尔折射率: 118.4201 cm^3
• 极化性: 39.219875 Å^3
• 极化表面积: 70.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.17
• LOG S: -1.78
• 极化表面积: 70.9 Å^2
• 可自由旋转的化学键: 5