2-(2-{1-[2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetyl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide

• ChemBase编号: 793752
• 分子式: C17H22N6O4
• 平均质量: 374.39438
• 单一同位素质量: 374.17025321
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1CCC(c2n(CC(=O)N)ccn2)CC1)C
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCN(CC1)C(=O)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C17H22N6O4/c1-21-16(26)12(9-20-17(21)27)8-14(25)22-5-2-11(3-6-22)15-19-4-7-23(15)10-13(18)24/h4,7,9,11H,2-3,5-6,8,10H2,1H3,(H2,18,24)(H,20,27)
• InChIKey: GWSSGBUARMDYEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{1-[2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetyl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide
• IUPAC传统名: 2-(2-{1-[2-(1-methyl-2,6-dioxo-3H-pyrimidin-5-yl)acetyl]piperidin-4-yl}imidazol-1-yl)acetamide
• 别名: 2-(2-{1-[(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetyl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.558049
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9459124
• LogD (pH = 7.4): -2.3287325
• Log P: -2.3023143
• 摩尔折射率: 95.1003 cm^3
• 极化性: 36.20104 Å^3
• 极化表面积: 130.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.34
• LOG S: -2.1
• 极化表面积: 136.08 Å^2
• 可自由旋转的化学键: 5