2,4-dimethyl-5-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]pyrimidine

• ChemBase编号: 491668
• 分子式: C18H21N3O
• 平均质量: 295.37884
• 单一同位素质量: 295.16846231
• SMILES: N1(C(=O)c2c(nc(nc2)C)C)C(c2c(C)cccc2)CCC1
• Canonical SMILES: Cc1ncc(c(n1)C)C(=O)N1CCCC1c1ccccc1C
• InChI: InChI=1S/C18H21N3O/c1-12-7-4-5-8-15(12)17-9-6-10-21(17)18(22)16-11-19-14(3)20-13(16)2/h4-5,7-8,11,17H,6,9-10H2,1-3H3
• InChIKey: GTKQJFKBNMKEQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-5-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]pyrimidine
• IUPAC传统名: 2,4-dimethyl-5-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]pyrimidine
• 别名: 2,4-dimethyl-5-{[2-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.665477
• LogD (pH = 7.4): 2.6657255
• Log P: 2.6657288
• 摩尔折射率: 87.675 cm^3
• 极化性: 32.895782 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: 2.81
• LOG S: -3.75
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 2