2-[2-(methoxymethyl)pyrimidin-5-yl]-3,6-dimethyl-4-(pyrrolidine-1-carbonyl)quinoline

• ChemBase编号: 500859
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(C(=O)N2CCCC2)c(c(nc2c1cc(cc2)C)c1cnc(nc1)COC)C
• Canonical SMILES: COCc1ncc(cn1)c1nc2ccc(cc2c(c1C)C(=O)N1CCCC1)C
• InChI: InChI=1S/C22H24N4O2/c1-14-6-7-18-17(10-14)20(22(27)26-8-4-5-9-26)15(2)21(25-18)16-11-23-19(13-28-3)24-12-16/h6-7,10-12H,4-5,8-9,13H2,1-3H3
• InChIKey: XXDIHWHEDPOULD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(methoxymethyl)pyrimidin-5-yl]-3,6-dimethyl-4-(pyrrolidine-1-carbonyl)quinoline
• IUPAC传统名: 2-[2-(methoxymethyl)pyrimidin-5-yl]-3,6-dimethyl-4-(pyrrolidine-1-carbonyl)quinoline
• 别名: 2-[2-(methoxymethyl)pyrimidin-5-yl]-3,6-dimethyl-4-(pyrrolidin-1-ylcarbonyl)quinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1468656
• LogD (pH = 7.4): 3.1469686
• Log P: 3.14697
• 摩尔折射率: 108.9808 cm^3
• 极化性: 43.50755 Å^3
• 极化表面积: 68.21 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: 5
• 质子供体: 0
• Log P: 1.73
• LOG S: -3.42
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 4