N4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-5-methylpyrimidine-2,4-diamine

• ChemBase编号: 456866
• 分子式: C13H20N6
• 平均质量: 260.3381
• 单一同位素质量: 260.17494467
• SMILES: n1c(c(cnc1N)C)NCc1cc(n[nH]1)C(C)(C)C
• Canonical SMILES: Nc1ncc(c(n1)NCc1[nH]nc(c1)C(C)(C)C)C
• InChI: InChI=1S/C13H20N6/c1-8-6-16-12(14)17-11(8)15-7-9-5-10(19-18-9)13(2,3)4/h5-6H,7H2,1-4H3,(H,18,19)(H3,14,15,16,17)
• InChIKey: CRLXINAIJVFXTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.419697
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.093627
• LogD (pH = 7.4): 2.1702242
• Log P: 2.3598175
• 摩尔折射率: 79.3886 cm^3
• 极化性: 28.10903 Å^3
• 极化表面积: 92.51 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: 3
• 质子供体: 3
• Log P: 2.44
• LOG S: -2.33
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 4