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

• ChemBase编号: 575826
• 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)N(CC1CN(c2ccccc2)CC1)C
• Canonical SMILES: O=C(N(CC1CCN(C1)c1ccccc1)C)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C19H24N4O3/c1-14-10-23(19(26)20-18(14)25)13-17(24)21(2)11-15-8-9-22(12-15)16-6-4-3-5-7-16/h3-7,10,15H,8-9,11-13H2,1-2H3,(H,20,25,26)
• InChIKey: JLVLDUJTLQBBAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide
• IUPAC传统名: N-methyl-2-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide
• 别名: N-methyl-2-(5-methyl-2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)-N-[(1-phenyl-3-pyrrolidinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 10.0014105
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7063122
• LogD (pH = 7.4): 0.8544926
• Log P: 0.8578435
• 摩尔折射率: 98.9911 cm^3
• 极化性: 37.358986 Å^3
• 极化表面积: 72.96 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: 3
• 质子供体: 1
• Log P: 0.55
• LOG S: -2.27
• 极化表面积: 78.41 Å^2
• 可自由旋转的化学键: 5