2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-methyl-N-[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]acetamide

• ChemBase编号: 708714
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c1(=O)[nH]c(=O)ccn1CC(=O)N(Cc1cc2c(CN(C2)C)cc1)C
• Canonical SMILES: CN1Cc2c(C1)cc(cc2)CN(C(=O)Cn1ccc(=O)[nH]c1=O)C
• InChI: InChI=1S/C17H20N4O3/c1-19-9-13-4-3-12(7-14(13)10-19)8-20(2)16(23)11-21-6-5-15(22)18-17(21)24/h3-7H,8-11H2,1-2H3,(H,18,22,24)
• InChIKey: DCAMFPLLLCWXIY-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-methyl-N-[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]acetamide
• IUPAC传统名: 2-(2,4-dioxo-3H-pyrimidin-1-yl)-N-methyl-N-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]acetamide
• 别名: 2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-methyl-N-[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.750809
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.288298
• LogD (pH = 7.4): -0.5816924
• Log P: -0.096124925
• 摩尔折射率: 90.2761 cm^3
• 极化性: 34.05139 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.72
• LOG S: -2.29
• 极化表面积: 78.41 Å^2
• 可自由旋转的化学键: 4