N-cyclopentyl-2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-(3-phenylprop-2-yn-1-yl)acetamide

• ChemBase编号: 343868
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)N(C1CCCC1)CC#Cc1ccccc1
• Canonical SMILES: O=C(N(C1CCCC1)CC#Cc1ccccc1)Cc1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C21H23N3O3/c1-15-18(20(26)23-21(27)22-15)14-19(25)24(17-11-5-6-12-17)13-7-10-16-8-3-2-4-9-16/h2-4,8-9,17H,5-6,11-14H2,1H3,(H2,22,23,26,27)
• InChIKey: SEDGUHNTWSLZQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-(3-phenylprop-2-yn-1-yl)acetamide
• IUPAC传统名: N-cyclopentyl-2-(4-methyl-2,6-dioxo-1,3-dihydropyrimidin-5-yl)-N-(3-phenylprop-2-yn-1-yl)acetamide
• 别名: N-cyclopentyl-2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-(3-phenylprop-2-yn-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 9.937736
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.060072
• LogD (pH = 7.4): 2.0588448
• Log P: 2.0600877
• 摩尔折射率: 100.6852 cm^3
• 极化性: 38.781815 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: 1.41
• LOG S: -3.07
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 6