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

• ChemBase编号: 330734
• 分子式: C15H24N4O3
• 平均质量: 308.37606
• 单一同位素质量: 308.18484065
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)NCC1CN(CC1)C(C)C
• Canonical SMILES: O=C(Cn1cc(C)c(=O)[nH]c1=O)NCC1CCN(C1)C(C)C
• InChI: InChI=1S/C15H24N4O3/c1-10(2)18-5-4-12(8-18)6-16-13(20)9-19-7-11(3)14(21)17-15(19)22/h7,10,12H,4-6,8-9H2,1-3H3,(H,16,20)(H,17,21,22)
• InChIKey: PRONIQLTFNJPLW-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-(propan-2-yl)pyrrolidin-3-yl]methyl}acetamide
• IUPAC传统名: N-[(1-isopropylpyrrolidin-3-yl)methyl]-2-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)acetamide
• 别名: N-[(1-isopropylpyrrolidin-3-yl)methyl]-2-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.148844
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.8888505
• LogD (pH = 7.4): -2.6730227
• Log P: -0.9259806
• 摩尔折射率: 82.7633 cm^3
• 极化性: 31.854864 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: -0.25
• LOG S: -2.55
• 极化表面积: 87.2 Å^2
• 可自由旋转的化学键: 5