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

• ChemBase编号: 708827
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N(CC1CN(c2ccccc2)CC1)C
• Canonical SMILES: O=C(N(CC1CCN(C1)c1ccccc1)C)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C19H24N4O3/c1-21(18(25)9-12-22-11-8-17(24)20-19(22)26)13-15-7-10-23(14-15)16-5-3-2-4-6-16/h2-6,8,11,15H,7,9-10,12-14H2,1H3,(H,20,24,26)
• InChIKey: LOOHWONEOCYVFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.762041
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5477643
• LogD (pH = 7.4): 0.6951672
• Log P: 0.6993058
• 摩尔折射率: 99.3334 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.04
• LOG S: -3.08
• 极化表面积: 78.41 Å^2
• 可自由旋转的化学键: 6