N-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)methyl]-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamide

• ChemBase编号: 545079
• 分子式: C15H23N5O3
• 平均质量: 321.37482
• 单一同位素质量: 321.18008962
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1[nH]c(=O)cc(n1)C)C(C)C
• Canonical SMILES: O=C(CC1C(=O)NCCN1C(C)C)NCc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C15H23N5O3/c1-9(2)20-5-4-16-15(23)11(20)7-13(21)17-8-12-18-10(3)6-14(22)19-12/h6,9,11H,4-5,7-8H2,1-3H3,(H,16,23)(H,17,21)(H,18,19,22)
• InChIKey: FERYVSRBRVAVGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)methyl]-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamide
• IUPAC传统名: 2-(1-isopropyl-3-oxopiperazin-2-yl)-N-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methyl]acetamide
• 别名: 2-(1-isopropyl-3-oxopiperazin-2-yl)-N-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.115988
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.212623
• LogD (pH = 7.4): -1.7702571
• Log P: -1.6589861
• 摩尔折射率: 85.8479 cm^3
• 极化性: 32.600662 Å^3
• 极化表面积: 102.9 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: 5
• 质子供体: 3
• Log P: -0.93
• LOG S: -2.06
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 5