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

• ChemBase编号: 630824
• 分子式: C18H19N3O
• 平均质量: 293.36296
• 单一同位素质量: 293.15281224
• SMILES: c12c(nc(cc2)C)c(ccc1c1cc(ncn1)C(C)C)OC
• Canonical SMILES: COc1ccc(c2c1nc(C)cc2)c1ncnc(c1)C(C)C
• InChI: InChI=1S/C18H19N3O/c1-11(2)15-9-16(20-10-19-15)13-7-8-17(22-4)18-14(13)6-5-12(3)21-18/h5-11H,1-4H3
• InChIKey: SJKXTVLHBZSZQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 3.5865285
• LogD (pH = 7.4): 3.589025
• Log P: 3.589057
• 摩尔折射率: 86.2554 cm^3
• 极化性: 35.931023 Å^3
• 极化表面积: 47.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4

Provided by Chembridge

• 质子供体: 0
• Log P: 2.89
• LOG S: -3.81
• 极化表面积: 47.9 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4