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

• ChemBase编号: 672631
• 分子式: C16H26N6
• 平均质量: 302.41784
• 单一同位素质量: 302.22189486
• SMILES: n1[nH]c(c(c1C)CCCN(Cc1cnc(nc1)NCC)C)C
• Canonical SMILES: CCNc1ncc(cn1)CN(CCCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C16H26N6/c1-5-17-16-18-9-14(10-19-16)11-22(4)8-6-7-15-12(2)20-21-13(15)3/h9-10H,5-8,11H2,1-4H3,(H,20,21)(H,17,18,19)
• InChIKey: WDFJYIZZDZMUGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.862456
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2831557
• LogD (pH = 7.4): 0.4714866
• Log P: 1.5923228
• 摩尔折射率: 93.5506 cm^3
• 极化性: 33.939526 Å^3
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.2
• LOG S: -2.28
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 8