8-methyl-5-[6-methyl-2-(propan-2-yl)pyrimidin-4-yl]quinoline

• ChemBase编号: 504259
• 分子式: C18H19N3
• 平均质量: 277.36356
• 单一同位素质量: 277.15789762
• SMILES: n1c(c2c3c(nccc3)c(cc2)C)cc(nc1C(C)C)C
• Canonical SMILES: Cc1nc(nc(c1)c1ccc(c2c1cccn2)C)C(C)C
• InChI: InChI=1S/C18H19N3/c1-11(2)18-20-13(4)10-16(21-18)14-8-7-12(3)17-15(14)6-5-9-19-17/h5-11H,1-4H3
• InChIKey: KAVNNZWSBVKXSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-5-[6-methyl-2-(propan-2-yl)pyrimidin-4-yl]quinoline
• IUPAC传统名: 5-(2-isopropyl-6-methylpyrimidin-4-yl)-8-methylquinoline
• 别名: 5-(2-isopropyl-6-methyl-4-pyrimidinyl)-8-methylquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.6107826
• LogD (pH = 7.4): 4.6388044
• Log P: 4.639172
• 摩尔折射率: 84.8663 cm^3
• 极化性: 35.239086 Å^3
• 极化表面积: 38.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.1
• LOG S: -4.72
• 极化表面积: 38.67 Å^2
• 可自由旋转的化学键: 2