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

• ChemBase编号: 541121
• 分子式: C13H20N6
• 平均质量: 260.3381
• 单一同位素质量: 260.17494467
• SMILES: c1(c([nH]nc1C)C)C(N(Cc1cnc(nc1)N)C)C
• Canonical SMILES: Nc1ncc(cn1)CN(C(c1c(C)n[nH]c1C)C)C
• InChI: InChI=1S/C13H20N6/c1-8-12(9(2)18-17-8)10(3)19(4)7-11-5-15-13(14)16-6-11/h5-6,10H,7H2,1-4H3,(H,17,18)(H2,14,15,16)
• InChIKey: JXOWHTQIVGQSDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.004757
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3793465
• LogD (pH = 7.4): 0.2603699
• Log P: 0.6171559
• 摩尔折射率: 78.3714 cm^3
• 极化性: 28.490803 Å^3
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.12
• LOG S: -1.51
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 4