2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}acetamide

• ChemBase编号: 561947
• 分子式: C16H20N6O3
• 平均质量: 344.3684
• 单一同位素质量: 344.15968853
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)NCC1CN(c2ncccn2)CCC1
• Canonical SMILES: O=C(Cc1c[nH]c(=O)[nH]c1=O)NCC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C16H20N6O3/c23-13(7-12-9-20-16(25)21-14(12)24)19-8-11-3-1-6-22(10-11)15-17-4-2-5-18-15/h2,4-5,9,11H,1,3,6-8,10H2,(H,19,23)(H2,20,21,24,25)
• InChIKey: CLMOTVZOJAABFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(2,4-dioxo-1,3-dihydropyrimidin-5-yl)-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}acetamide
• 别名: 2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.673674
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.7455855
• LogD (pH = 7.4): -0.7456291
• Log P: -0.7433207
• 摩尔折射率: 90.5908 cm^3
• 极化性: 33.804863 Å^3
• 极化表面积: 116.32 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: 0.17
• LOG S: -3.17
• 极化表面积: 123.84 Å^2
• 可自由旋转的化学键: 5