6-methyl-2-(1,2,3,4-tetrahydroquinolin-1-yl)pyrimidin-4-amine

• ChemBase编号: 114578
• 分子式: C14H16N4
• 平均质量: 240.30364
• 单一同位素质量: 240.13749653
• SMILES: c1(nc(cc(n1)C)N)N1c2c(CCC1)cccc2
• Canonical SMILES: Cc1cc(N)nc(n1)N1CCCc2c1cccc2
• InChI: InChI=1S/C14H16N4/c1-10-9-13(15)17-14(16-10)18-8-4-6-11-5-2-3-7-12(11)18/h2-3,5,7,9H,4,6,8H2,1H3,(H2,15,16,17)
• InChIKey: LLAOFBODRDSYED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-(1,2,3,4-tetrahydroquinolin-1-yl)pyrimidin-4-amine
• IUPAC传统名: 2-(3,4-dihydro-2H-quinolin-1-yl)-6-methylpyrimidin-4-amine
• 别名: 2-(3,4-dihydroquinolin-1(2H)-yl)-6-methylpyrimidin-4-amine

登记号

• MDL号: MFCD21091709
• PubChem SID: 162099939
• PubChem CID: 56724736

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6480002
• LogD (pH = 7.4): 2.7011456
• Log P: 2.7734823
• 摩尔折射率: 73.5672 cm^3
• 极化性: 26.885323 Å^3
• 极化表面积: 55.04 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: 1.989

产品相关信息

• 纯度: 95+%