2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]acetamide

• ChemBase编号: 859725
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)NC(CN1Cc2c(CC1)cccc2)C
• Canonical SMILES: CC(NC(=O)Cn1cc(C)c(=O)[nH]c1=O)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H24N4O3/c1-13-9-23(19(26)21-18(13)25)12-17(24)20-14(2)10-22-8-7-15-5-3-4-6-16(15)11-22/h3-6,9,14H,7-8,10-12H2,1-2H3,(H,20,24)(H,21,25,26)
• InChIKey: CLNNALUFNRFCQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]acetamide
• IUPAC传统名: N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-2-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)acetamide
• 别名: N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-1-methylethyl]-2-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.005883
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6162832
• LogD (pH = 7.4): 0.14763935
• Log P: 0.77462727
• 摩尔折射率: 98.3867 cm^3
• 极化性: 37.656494 Å^3
• 极化表面积: 81.75 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: 4
• 质子供体: 2
• Log P: 0.76
• LOG S: -2.45
• 极化表面积: 87.2 Å^2
• 可自由旋转的化学键: 5