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

• ChemBase编号: 749895
• 分子式: C16H25N5O3
• 平均质量: 335.4014
• 单一同位素质量: 335.19573969
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1[nH]c(=O)cc(n1)C)C(C)C
• Canonical SMILES: O=C(CC1C(=O)NCCN1C(C)C)NCCc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C16H25N5O3/c1-10(2)21-7-6-18-16(24)12(21)9-14(22)17-5-4-13-19-11(3)8-15(23)20-13/h8,10,12H,4-7,9H2,1-3H3,(H,17,22)(H,18,24)(H,19,20,23)
• InChIKey: QPTKWAXHJGNVMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.250096
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.9424927
• LogD (pH = 7.4): -1.5195551
• Log P: -1.3382394
• 摩尔折射率: 90.5473 cm^3
• 极化性: 34.43213 Å^3
• 极化表面积: 102.9 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: 5
• 质子供体: 3
• Log P: -1.53
• LOG S: -1.65
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 6