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

• ChemBase编号: 792173
• 分子式: C18H19N3O3
• 平均质量: 325.36176
• 单一同位素质量: 325.14264148
• SMILES: c1(C(=O)N(CC#Cc2ccccc2)C(CC)C)cc(=O)[nH]c(=O)[nH]1
• Canonical SMILES: CCC(N(C(=O)c1cc(=O)[nH]c(=O)[nH]1)CC#Cc1ccccc1)C
• InChI: InChI=1S/C18H19N3O3/c1-3-13(2)21(11-7-10-14-8-5-4-6-9-14)17(23)15-12-16(22)20-18(24)19-15/h4-6,8-9,12-13H,3,11H2,1-2H3,(H2,19,20,22,24)
• InChIKey: MKZFSAZVHUVJCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-2,6-dioxo-N-(3-phenylprop-2-yn-1-yl)-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: 2,6-dioxo-N-(3-phenylprop-2-yn-1-yl)-N-(sec-butyl)-1,3-dihydropyrimidine-4-carboxamide
• 别名: N-(sec-butyl)-2,6-dioxo-N-(3-phenylprop-2-yn-1-yl)-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.811514
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9067577
• LogD (pH = 7.4): 1.8906401
• Log P: 1.9069675
• 摩尔折射率: 88.8261 cm^3
• 极化性: 33.991898 Å^3
• 极化表面积: 78.51 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: 2
• Log P: 1.24
• LOG S: -2.63
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 6