2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]acetamide

• ChemBase编号: 452279
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(=O)[nH]c(=O)ccn1CC(=O)NC(CCn1c(ncc1)C)c1ccccc1
• Canonical SMILES: O=C(Cn1ccc(=O)[nH]c1=O)NC(c1ccccc1)CCn1ccnc1C
• InChI: InChI=1S/C19H21N5O3/c1-14-20-9-12-23(14)10-7-16(15-5-3-2-4-6-15)21-18(26)13-24-11-8-17(25)22-19(24)27/h2-6,8-9,11-12,16H,7,10,13H2,1H3,(H,21,26)(H,22,25,27)
• InChIKey: QIMCDKNNGATMFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]acetamide
• IUPAC传统名: 2-(2,4-dioxo-3H-pyrimidin-1-yl)-N-[3-(2-methylimidazol-1-yl)-1-phenylpropyl]acetamide
• 别名: 2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.748536
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8755903
• LogD (pH = 7.4): -0.109546125
• Log P: 0.1372934
• 摩尔折射率: 99.1989 cm^3
• 极化性: 37.761177 Å^3
• 极化表面积: 96.33 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: 2
• Log P: -0.1
• LOG S: -3.1
• 极化表面积: 101.78 Å^2
• 可自由旋转的化学键: 7