2-(2-cyclopropylpyrimidin-5-yl)-6,8-dimethyl-4-(morpholine-4-carbonyl)quinoline

• ChemBase编号: 674198
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: c1(C(=O)N2CCOCC2)c2c(nc(c1)c1cnc(nc1)C1CC1)c(cc(c2)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(cc(n2)c1cnc(nc1)C1CC1)C(=O)N1CCOCC1
• InChI: InChI=1S/C23H24N4O2/c1-14-9-15(2)21-18(10-14)19(23(28)27-5-7-29-8-6-27)11-20(26-21)17-12-24-22(25-13-17)16-3-4-16/h9-13,16H,3-8H2,1-2H3
• InChIKey: PRVRGPLEIFEISQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-cyclopropylpyrimidin-5-yl)-6,8-dimethyl-4-(morpholine-4-carbonyl)quinoline
• IUPAC传统名: 2-(2-cyclopropylpyrimidin-5-yl)-6,8-dimethyl-4-(morpholine-4-carbonyl)quinoline
• 别名: 2-(2-cyclopropyl-5-pyrimidinyl)-6,8-dimethyl-4-(4-morpholinylcarbonyl)quinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.423989
• LogD (pH = 7.4): 3.4240708
• Log P: 3.4240718
• 摩尔折射率: 111.4601 cm^3
• 极化性: 44.53946 Å^3
• 极化表面积: 68.21 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: 5
• 质子供体: 0
• Log P: 2.73
• LOG S: -4.36
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 3