3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propylpropanamide

• ChemBase编号: 430313
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)N(Cc1n(ccn1)C)CCC
• Canonical SMILES: CCCN(C(=O)CCn1c(C)cc(nc1=O)C)Cc1nccn1C
• InChI: InChI=1S/C17H25N5O2/c1-5-8-21(12-15-18-7-10-20(15)4)16(23)6-9-22-14(3)11-13(2)19-17(22)24/h7,10-11H,5-6,8-9,12H2,1-4H3
• InChIKey: LXTTYGIYJIWANG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propylpropanamide
• IUPAC传统名: 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[(1-methylimidazol-2-yl)methyl]-N-propylpropanamide
• 别名: 3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propylpropanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.37572402
• LogD (pH = 7.4): 0.15532811
• Log P: 0.17299896
• 摩尔折射率: 93.7344 cm^3
• 极化性: 35.035908 Å^3
• 极化表面积: 70.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.41
• LOG S: -1.96
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 7