N6-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N4,N4-dimethylpyrimidine-4,6-diamine

• ChemBase编号: 535707
• 分子式: C13H19ClN6
• 平均质量: 294.78316
• 单一同位素质量: 294.13597232
• SMILES: n1(nc(c(c1C)Cl)C)CCNc1cc(ncn1)N(C)C
• Canonical SMILES: CN(c1ncnc(c1)NCCn1nc(c(c1C)Cl)C)C
• InChI: InChI=1S/C13H19ClN6/c1-9-13(14)10(2)20(18-9)6-5-15-11-7-12(19(3)4)17-8-16-11/h7-8H,5-6H2,1-4H3,(H,15,16,17)
• InChIKey: KFGPXDDDBFYSTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N6-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N4,N4-dimethylpyrimidine-4,6-diamine
• IUPAC传统名: N6-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-N4,N4-dimethylpyrimidine-4,6-diamine
• 别名: N'-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N,N-dimethylpyrimidine-4,6-diamine

理论计算性质

JChem

• Acid pKa: 19.674417
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5162551
• LogD (pH = 7.4): 1.8064791
• Log P: 1.9840297
• 摩尔折射率: 95.5101 cm^3
• 极化性: 29.957087 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: 3.06
• LOG S: -3.96
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5