5-({[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)amino}methyl)-N-ethylpyrimidin-2-amine

• ChemBase编号: 546929
• 分子式: C15H24N6
• 平均质量: 288.39126
• 单一同位素质量: 288.2062448
• SMILES: c1(c([nH]nc1C)C)CCN(Cc1cnc(nc1)NCC)C
• Canonical SMILES: CCNc1ncc(cn1)CN(CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C15H24N6/c1-5-16-15-17-8-13(9-18-15)10-21(4)7-6-14-11(2)19-20-12(14)3/h8-9H,5-7,10H2,1-4H3,(H,19,20)(H,16,17,18)
• InChIKey: NFQKUSKUSKGBRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)amino}methyl)-N-ethylpyrimidin-2-amine
• IUPAC传统名: 5-({[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)amino}methyl)-N-ethylpyrimidin-2-amine
• 别名: 5-{[[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)amino]methyl}-N-ethylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.820876
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5971932
• LogD (pH = 7.4): 0.17379318
• Log P: 1.1477542
• 摩尔折射率: 88.9496 cm^3
• 极化性: 32.097485 Å^3
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.63
• LOG S: -1.69
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 7