6-methyl-N-[(3-methyl-1H-pyrazol-5-yl)methyl]-2-phenylpyrimidin-4-amine

• ChemBase编号: 387684
• 分子式: C16H17N5
• 平均质量: 279.33968
• 单一同位素质量: 279.14839557
• SMILES: n1c(nc(cc1NCc1[nH]nc(c1)C)C)c1ccccc1
• Canonical SMILES: Cc1cc(NCc2[nH]nc(c2)C)nc(n1)c1ccccc1
• InChI: InChI=1S/C16H17N5/c1-11-9-15(17-10-14-8-12(2)20-21-14)19-16(18-11)13-6-4-3-5-7-13/h3-9H,10H2,1-2H3,(H,20,21)(H,17,18,19)
• InChIKey: YQMZKEIIZVRZHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-[(3-methyl-1H-pyrazol-5-yl)methyl]-2-phenylpyrimidin-4-amine
• IUPAC传统名: 6-methyl-N-[(5-methyl-2H-pyrazol-3-yl)methyl]-2-phenylpyrimidin-4-amine
• 别名: 6-methyl-N-[(3-methyl-1H-pyrazol-5-yl)methyl]-2-phenylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.605361
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0736516
• LogD (pH = 7.4): 2.8612413
• Log P: 2.8911142
• 摩尔折射率: 96.0012 cm^3
• 极化性: 31.722422 Å^3
• 极化表面积: 66.49 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: 2
• Log P: 2.91
• LOG S: -3.72
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 4