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

• ChemBase编号: 707600
• 分子式: C14H22N6
• 平均质量: 274.36468
• 单一同位素质量: 274.19059473
• SMILES: n1c(nccc1NC)N(CCCn1nc(cc1C)C)C
• Canonical SMILES: CNc1ccnc(n1)N(CCCn1nc(cc1C)C)C
• InChI: InChI=1S/C14H22N6/c1-11-10-12(2)20(18-11)9-5-8-19(4)14-16-7-6-13(15-3)17-14/h6-7,10H,5,8-9H2,1-4H3,(H,15,16,17)
• InChIKey: ZIHKYZLWQYRPRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 1.3537296
• Log P: 1.5242732
• 摩尔折射率: 95.2032 cm^3
• 极化性: 29.869896 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.27773312

Provided by Chembridge

• Log P: 2.46
• LOG S: -3.3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1