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

• ChemBase编号: 764017
• 分子式: C16H21N7O2
• 平均质量: 343.38364
• 单一同位素质量: 343.17567295
• SMILES: [nH]1c(nc(cc1=O)CC(=O)NCC1CN(c2ncccn2)CCC1)N
• Canonical SMILES: O=C(Cc1cc(=O)[nH]c(n1)N)NCC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C16H21N7O2/c17-15-21-12(8-14(25)22-15)7-13(24)20-9-11-3-1-6-23(10-11)16-18-4-2-5-19-16/h2,4-5,8,11H,1,3,6-7,9-10H2,(H,20,24)(H3,17,21,22,25)
• InChIKey: CZXVDESLAPHZFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-6-oxo-1,6-dihydropyrimidin-4-yl)-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(2-amino-6-oxo-1H-pyrimidin-4-yl)-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}acetamide
• 别名: 2-(2-amino-6-oxo-1,6-dihydropyrimidin-4-yl)-N-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.141181
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.6541734
• LogD (pH = 7.4): -0.6403236
• Log P: -0.6331091
• 摩尔折射率: 94.001 cm^3
• 极化性: 34.428318 Å^3
• 极化表面积: 125.6 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: -0.11
• LOG S: -2.92
• 极化表面积: 129.89 Å^2
• 可自由旋转的化学键: 5