N4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N4,N6,N6-trimethylpyrimidine-4,6-diamine

• ChemBase编号: 670837
• 分子式: C15H24N6
• 平均质量: 288.39126
• 单一同位素质量: 288.2062448
• SMILES: n1c(cc([nH]1)CN(c1cc(ncn1)N(C)C)C)C(C)(C)C
• Canonical SMILES: CN(c1ncnc(c1)N(C)C)Cc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C15H24N6/c1-15(2,3)12-7-11(18-19-12)9-21(6)14-8-13(20(4)5)16-10-17-14/h7-8,10H,9H2,1-6H3,(H,18,19)
• InChIKey: DNQFDGPCKVAREW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N4,N6,N6-trimethylpyrimidine-4,6-diamine
• IUPAC传统名: N4-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-N4,N6,N6-trimethylpyrimidine-4,6-diamine
• 别名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N,N',N'-trimethylpyrimidine-4,6-diamine

理论计算性质

JChem

• Acid pKa: 14.4144945
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9824061
• LogD (pH = 7.4): 3.2047744
• Log P: 3.3343031
• 摩尔折射率: 88.6779 cm^3
• 极化性: 31.859072 Å^3
• 极化表面积: 60.94 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: 3
• 质子供体: 1
• Log P: 2.96
• LOG S: -3.83
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 5