5-({[1-(9H-purin-6-yl)piperidin-4-yl]amino}methyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 697495
• 分子式: C15H18N8O2
• 平均质量: 342.35582
• 单一同位素质量: 342.15527186
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CNC1CCN(c2c3c([nH]cn3)ncn2)CC1
• Canonical SMILES: O=c1[nH]c(=O)[nH]cc1CNC1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C15H18N8O2/c24-14-9(6-17-15(25)22-14)5-16-10-1-3-23(4-2-10)13-11-12(19-7-18-11)20-8-21-13/h6-8,10,16H,1-5H2,(H2,17,22,24,25)(H,18,19,20,21)
• InChIKey: DLJKJTQHWIJDKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[1-(9H-purin-6-yl)piperidin-4-yl]amino}methyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-({[1-(9H-purin-6-yl)piperidin-4-yl]amino}methyl)-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-({[1-(9H-purin-6-yl)piperidin-4-yl]amino}methyl)pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.550837
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -4.3289247
• LogD (pH = 7.4): -2.763801
• Log P: -1.6105697
• 摩尔折射率: 90.3237 cm^3
• 极化性: 34.06791 Å^3
• 极化表面积: 127.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 4
• Log P: 0.35
• LOG S: -3.31
• 极化表面积: 135.45 Å^2
• 可自由旋转的化学键: 4