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

• ChemBase编号: 681495
• 分子式: C16H26N6O3
• 平均质量: 350.41604
• 单一同位素质量: 350.20663872
• SMILES: [nH]1c(nc(cc1=O)C)NCCNC(=O)CC1N(C(C)C)CCNC1=O
• Canonical SMILES: O=C(CC1C(=O)NCCN1C(C)C)NCCNc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C16H26N6O3/c1-10(2)22-7-6-18-15(25)12(22)9-13(23)17-4-5-19-16-20-11(3)8-14(24)21-16/h8,10,12H,4-7,9H2,1-3H3,(H,17,23)(H,18,25)(H2,19,20,21,24)
• InChIKey: HZCQJSRPEIUVOH-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)amino]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)amino]ethyl}acetamide
• 别名: 2-(1-isopropyl-3-oxopiperazin-2-yl)-N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 9.106218
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -3.0690815
• LogD (pH = 7.4): -1.6305319
• Log P: -1.4468756
• 摩尔折射率: 94.0114 cm^3
• 极化性: 35.58648 Å^3
• 极化表面积: 114.93 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: 4
• Log P: 0.23
• LOG S: -3.26
• 极化表面积: 119.22 Å^2
• 可自由旋转的化学键: 7