4,6-dimethyl-2-[4-(pyrrolidine-1-carbonyl)phenyl]pyrimidine

• ChemBase编号: 721934
• 分子式: C17H19N3O
• 平均质量: 281.35226
• 单一同位素质量: 281.15281224
• SMILES: c1(nc(cc(n1)C)C)c1ccc(C(=O)N2CCCC2)cc1
• Canonical SMILES: Cc1cc(C)nc(n1)c1ccc(cc1)C(=O)N1CCCC1
• InChI: InChI=1S/C17H19N3O/c1-12-11-13(2)19-16(18-12)14-5-7-15(8-6-14)17(21)20-9-3-4-10-20/h5-8,11H,3-4,9-10H2,1-2H3
• InChIKey: FLFHFLSWRAFFLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-[4-(pyrrolidine-1-carbonyl)phenyl]pyrimidine
• IUPAC传统名: 4,6-dimethyl-2-[4-(pyrrolidine-1-carbonyl)phenyl]pyrimidine
• 别名: 4,6-dimethyl-2-[4-(pyrrolidin-1-ylcarbonyl)phenyl]pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4202774
• LogD (pH = 7.4): 2.423398
• Log P: 2.4234378
• 摩尔折射率: 93.7292 cm^3
• 极化性: 31.813068 Å^3
• 极化表面积: 46.09 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: 1.96
• LOG S: -2.93
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 2