5-ethyl-N4-[(1-ethyl-1H-pyrazol-4-yl)methyl]-6-methylpyrimidine-2,4-diamine

• ChemBase编号: 424659
• 分子式: C13H20N6
• 平均质量: 260.3381
• 单一同位素质量: 260.17494467
• SMILES: n1c(c(c(nc1N)C)CC)NCc1cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)CNc1nc(N)nc(c1CC)C
• InChI: InChI=1S/C13H20N6/c1-4-11-9(3)17-13(14)18-12(11)15-6-10-7-16-19(5-2)8-10/h7-8H,4-6H2,1-3H3,(H3,14,15,17,18)
• InChIKey: IZVIATCANFOUAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N4-[(1-ethyl-1H-pyrazol-4-yl)methyl]-6-methylpyrimidine-2,4-diamine
• IUPAC传统名: 5-ethyl-N4-[(1-ethylpyrazol-4-yl)methyl]-6-methylpyrimidine-2,4-diamine
• 别名: 5-ethyl-N~4~-[(1-ethyl-1H-pyrazol-4-yl)methyl]-6-methylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.760813
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.22698662
• LogD (pH = 7.4): 1.0121382
• Log P: 1.5653325
• 摩尔折射率: 90.3743 cm^3
• 极化性: 28.031086 Å^3
• 极化表面积: 81.65 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: 2
• Log P: 2.12
• LOG S: -2.47
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 5