3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-(2-methoxyethyl)-N-(3-phenylprop-2-yn-1-yl)propanamide

• ChemBase编号: 606819
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)N(CC#Cc1ccccc1)CCOC
• Canonical SMILES: COCCN(C(=O)CCn1c(C)cc(nc1=O)C)CC#Cc1ccccc1
• InChI: InChI=1S/C21H25N3O3/c1-17-16-18(2)24(21(26)22-17)13-11-20(25)23(14-15-27-3)12-7-10-19-8-5-4-6-9-19/h4-6,8-9,16H,11-15H2,1-3H3
• InChIKey: UWYPTXRXZUPJBK-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-(2-methoxyethyl)-N-(3-phenylprop-2-yn-1-yl)propanamide
• IUPAC传统名: 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-(2-methoxyethyl)-N-(3-phenylprop-2-yn-1-yl)propanamide
• 别名: 3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)-N-(2-methoxyethyl)-N-(3-phenylprop-2-yn-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5421643
• LogD (pH = 7.4): 1.5421646
• Log P: 1.5421646
• 摩尔折射率: 103.9587 cm^3
• 极化性: 39.714397 Å^3
• 极化表面积: 62.21 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.92
• LOG S: -3.52
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 9