1-[2-(dimethylamino)ethyl]-N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 854962
• 分子式: C16H25N5O3
• 平均质量: 335.4014
• 单一同位素质量: 335.19573969
• SMILES: N1(C(=O)CC(C(=O)NCCc2[nH]c(=O)cc(n2)C)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)NCCc1nc(C)cc(=O)[nH]1)C
• InChI: InChI=1S/C16H25N5O3/c1-11-8-14(22)19-13(18-11)4-5-17-16(24)12-9-15(23)21(10-12)7-6-20(2)3/h8,12H,4-7,9-10H2,1-3H3,(H,17,24)(H,18,19,22)
• InChIKey: OYVPFSIMKPYLFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-[2-(dimethylamino)ethyl]-N-[2-(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)ethyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.313441
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.7628326
• LogD (pH = 7.4): -3.0121484
• Log P: -2.1863637
• 摩尔折射率: 91.2876 cm^3
• 极化性: 34.43213 Å^3
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.76
• LOG S: -1.45
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 7