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

• ChemBase编号: 709239
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: [nH]1c(nc(cc1=O)C)NCCNC(=O)CN1CCCCCC1
• Canonical SMILES: O=C(CN1CCCCCC1)NCCNc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C15H25N5O2/c1-12-10-13(21)19-15(18-12)17-7-6-16-14(22)11-20-8-4-2-3-5-9-20/h10H,2-9,11H2,1H3,(H,16,22)(H2,17,18,19,21)
• InChIKey: NJJVBHQSSPUHAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(azepan-1-yl)-N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}acetamide
• IUPAC传统名: 2-(azepan-1-yl)-N-{2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl}acetamide
• 别名: 2-azepan-1-yl-N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 9.157639
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.789895
• LogD (pH = 7.4): -0.99863106
• Log P: -0.37987518
• 摩尔折射率: 86.3078 cm^3
• 极化性: 32.488792 Å^3
• 极化表面积: 85.83 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: 4
• 质子供体: 3
• Log P: 1.36
• LOG S: -2.6
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 6