N4-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-5-butyl-6-methylpyrimidine-2,4-diamine

• ChemBase编号: 503367
• 分子式: C12H20N8
• 平均质量: 276.3408
• 单一同位素质量: 276.18109268
• SMILES: n1c([nH]nc1CNc1nc(nc(c1CCCC)C)N)N
• Canonical SMILES: CCCCc1c(NCc2n[nH]c(n2)N)nc(nc1C)N
• InChI: InChI=1S/C12H20N8/c1-3-4-5-8-7(2)16-11(13)18-10(8)15-6-9-17-12(14)20-19-9/h3-6H2,1-2H3,(H3,13,15,16,18)(H3,14,17,19,20)
• InChIKey: KDQUSYNPCQXJGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-5-butyl-6-methylpyrimidine-2,4-diamine
• IUPAC传统名: N4-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-5-butyl-6-methylpyrimidine-2,4-diamine
• 别名: N~4~-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-5-butyl-6-methylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 8.470526
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -0.015181299
• LogD (pH = 7.4): 1.1873618
• Log P: 1.4016973
• 摩尔折射率: 82.4702 cm^3
• 极化性: 28.398449 Å^3
• 极化表面积: 131.42 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: 4
• Log P: 1.66
• LOG S: -2.09
• 极化表面积: 131.42 Å^2
• 可自由旋转的化学键: 6