5-methyl-N-[(6-methylquinolin-5-yl)methyl]pyrimidin-2-amine

• ChemBase编号: 779259
• 分子式: C16H16N4
• 平均质量: 264.32504
• 单一同位素质量: 264.13749653
• SMILES: c1(ncc(cn1)C)NCc1c2c(nccc2)ccc1C
• Canonical SMILES: Cc1cnc(nc1)NCc1c(C)ccc2c1cccn2
• InChI: InChI=1S/C16H16N4/c1-11-8-18-16(19-9-11)20-10-14-12(2)5-6-15-13(14)4-3-7-17-15/h3-9H,10H2,1-2H3,(H,18,19,20)
• InChIKey: VXPWUKLYEUSURN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[(6-methylquinolin-5-yl)methyl]pyrimidin-2-amine
• IUPAC传统名: 5-methyl-N-[(6-methylquinolin-5-yl)methyl]pyrimidin-2-amine
• 别名: 5-methyl-N-[(6-methylquinolin-5-yl)methyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.2153015
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0804827
• LogD (pH = 7.4): 3.1098828
• Log P: 3.1102703
• 摩尔折射率: 81.4784 cm^3
• 极化性: 31.295216 Å^3
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.78
• LOG S: -3.5
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 3