5,6-dimethyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}pyrimidin-4-amine

• ChemBase编号: 571659
• 分子式: C16H17N5
• 平均质量: 279.33968
• 单一同位素质量: 279.14839557
• SMILES: n1(nccc1)c1ccc(CNc2c(c(ncn2)C)C)cc1
• Canonical SMILES: Cc1ncnc(c1C)NCc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C16H17N5/c1-12-13(2)18-11-19-16(12)17-10-14-4-6-15(7-5-14)21-9-3-8-20-21/h3-9,11H,10H2,1-2H3,(H,17,18,19)
• InChIKey: DRFQTDPAIHGSBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}pyrimidin-4-amine
• IUPAC传统名: 5,6-dimethyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}pyrimidin-4-amine
• 别名: 5,6-dimethyl-N-[4-(1H-pyrazol-1-yl)benzyl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.223478
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0463552
• LogD (pH = 7.4): 2.5590234
• Log P: 2.5720544
• 摩尔折射率: 85.8366 cm^3
• 极化性: 31.719992 Å^3
• 极化表面积: 55.63 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: 3
• 质子供体: 1
• Log P: 2.89
• LOG S: -2.86
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4