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

• ChemBase编号: 692936
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(=O)[nH]c(=O)ccn1CC(=O)NCC1CN(Cc2ccccc2)CC1
• Canonical SMILES: O=C(Cn1ccc(=O)[nH]c1=O)NCC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C18H22N4O3/c23-16-7-9-22(18(25)20-16)13-17(24)19-10-15-6-8-21(12-15)11-14-4-2-1-3-5-14/h1-5,7,9,15H,6,8,10-13H2,(H,19,24)(H,20,23,25)
• InChIKey: MCVGQCRNYWKVQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.837533
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.1804528
• LogD (pH = 7.4): -1.6436048
• Log P: -0.359138
• 摩尔折射率: 93.8514 cm^3
• 极化性: 35.89703 Å^3
• 极化表面积: 81.75 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: 4
• 质子供体: 2
• Log P: -0.29
• LOG S: -2.76
• 极化表面积: 87.2 Å^2
• 可自由旋转的化学键: 6