1,3-dimethyl-2,6-dioxo-N-(3-phenylprop-2-yn-1-yl)-N-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 819482
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N(CC#Cc1ccccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)c1cc(=O)n(c(=O)n1C)C)CC#Cc1ccccc1
• InChI: InChI=1S/C19H19N3O3/c1-4-12-22(13-8-11-15-9-6-5-7-10-15)18(24)16-14-17(23)21(3)19(25)20(16)2/h4-7,9-10,14H,1,12-13H2,2-3H3
• InChIKey: GKGQBORBJRBLGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-2,6-dioxo-N-(3-phenylprop-2-yn-1-yl)-N-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: 1,3-dimethyl-2,6-dioxo-N-(3-phenylprop-2-yn-1-yl)-N-(prop-2-en-1-yl)pyrimidine-4-carboxamide
• 别名: N-allyl-1,3-dimethyl-2,6-dioxo-N-(3-phenylprop-2-yn-1-yl)-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7896639
• LogD (pH = 7.4): 1.789664
• Log P: 1.789664
• 摩尔折射率: 94.0908 cm^3
• 极化性: 35.584873 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.29
• LOG S: -2.77
• 极化表面积: 64.31 Å^2
• 可自由旋转的化学键: 6