N2-[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N4,N4,5-trimethylpyrimidine-2,4-diamine

• ChemBase编号: 793449
• 分子式: C16H26N6
• 平均质量: 302.41784
• 单一同位素质量: 302.22189486
• SMILES: c1(c(nn(c1C)CC)C)C(Nc1nc(c(cn1)C)N(C)C)C
• Canonical SMILES: CCn1nc(c(c1C)C(Nc1ncc(c(n1)N(C)C)C)C)C
• InChI: InChI=1S/C16H26N6/c1-8-22-13(5)14(12(4)20-22)11(3)18-16-17-9-10(2)15(19-16)21(6)7/h9,11H,8H2,1-7H3,(H,17,18,19)
• InChIKey: YISMYIXJDCYVFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N4,N4,5-trimethylpyrimidine-2,4-diamine
• IUPAC传统名: N2-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-N4,N4,5-trimethylpyrimidine-2,4-diamine
• 别名: N~2~-[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N~4~,N~4~,5-trimethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 14.820537
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5316447
• LogD (pH = 7.4): 2.5638235
• Log P: 2.67387
• 摩尔折射率: 105.07 cm^3
• 极化性: 33.468803 Å^3
• 极化表面积: 58.87 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: 2.74
• LOG S: -3.75
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5