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

• ChemBase编号: 432493
• 分子式: C16H25N7
• 平均质量: 315.4166
• 单一同位素质量: 315.21714384
• SMILES: n12c(cc(n1)CNc1nc(nc(c1)C)N)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNc1cc(C)nc(n1)N)C
• InChI: InChI=1S/C16H25N7/c1-11(2)9-22-4-5-23-14(10-22)7-13(21-23)8-18-15-6-12(3)19-16(17)20-15/h6-7,11H,4-5,8-10H2,1-3H3,(H3,17,18,19,20)
• InChIKey: TUBBIPQNCAWRIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N4-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}pyrimidine-2,4-diamine
• IUPAC传统名: 6-methyl-N4-{[5-(2-methylpropyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}pyrimidine-2,4-diamine
• 别名: N~4~-[(5-isobutyl-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): -3.0960927
• LogD (pH = 7.4): -0.23059744
• Log P: 1.2661825
• 摩尔折射率: 105.6567 cm^3
• 极化性: 34.42609 Å^3
• 极化表面积: 84.89 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: 1.58
• LOG S: -1.84
• 极化表面积: 84.89 Å^2
• 可自由旋转的化学键: 5