6-(aminomethyl)-2-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}pyrimidin-4-amine

• ChemBase编号: 380856
• 分子式: C16H18N6
• 平均质量: 294.35432
• 单一同位素质量: 294.15929461
• SMILES: n1(nccc1)c1cc(CNc2nc(nc(c2)CN)C)ccc1
• Canonical SMILES: NCc1cc(NCc2cccc(c2)n2cccn2)nc(n1)C
• InChI: InChI=1S/C16H18N6/c1-12-20-14(10-17)9-16(21-12)18-11-13-4-2-5-15(8-13)22-7-3-6-19-22/h2-9H,10-11,17H2,1H3,(H,18,20,21)
• InChIKey: RFNHTUVQYIVYTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(aminomethyl)-2-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}pyrimidin-4-amine
• IUPAC传统名: 6-(aminomethyl)-2-methyl-N-{[3-(pyrazol-1-yl)phenyl]methyl}pyrimidin-4-amine
• 别名: 6-(aminomethyl)-2-methyl-N-[3-(1H-pyrazol-1-yl)benzyl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.96348
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.033715
• LogD (pH = 7.4): 0.65013516
• Log P: 1.749089
• 摩尔折射率: 88.7795 cm^3
• 极化性: 33.320133 Å^3
• 极化表面积: 81.65 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: 4
• 质子供体: 2
• Log P: 1.13
• LOG S: -1.3
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 5