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

• ChemBase编号: 832235
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N(CC1CN(c2ccccc2)CC1)C)C
• Canonical SMILES: O=C(N(CC1CCN(C1)c1ccccc1)C)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C19H24N4O3/c1-21(17(24)10-15-11-20-19(26)22(2)18(15)25)12-14-8-9-23(13-14)16-6-4-3-5-7-16/h3-7,11,14H,8-10,12-13H2,1-2H3,(H,20,26)
• InChIKey: RALHFPALBQJNDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide
• IUPAC传统名: N-methyl-2-(1-methyl-2,6-dioxo-3H-pyrimidin-5-yl)-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide
• 别名: N-methyl-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-N-[(1-phenyl-3-pyrrolidinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 10.558089
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.35266533
• LogD (pH = 7.4): 0.50161153
• Log P: 0.5041871
• 摩尔折射率: 99.1729 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: 1.16
• LOG S: -2.79
• 极化表面积: 78.41 Å^2
• 可自由旋转的化学键: 5