5-(2-{2-[2-(ethylamino)pyrimidin-5-yl]-1H-imidazol-1-yl}ethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 779247
• 分子式: C15H17N7O2
• 平均质量: 327.34118
• 单一同位素质量: 327.14437282
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CCn1c(c2cnc(nc2)NCC)ncc1
• Canonical SMILES: CCNc1ncc(cn1)c1nccn1CCc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C15H17N7O2/c1-2-16-14-18-8-11(9-19-14)12-17-4-6-22(12)5-3-10-7-20-15(24)21-13(10)23/h4,6-9H,2-3,5H2,1H3,(H,16,18,19)(H2,20,21,23,24)
• InChIKey: DTHGZWVDWKXECL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{2-[2-(ethylamino)pyrimidin-5-yl]-1H-imidazol-1-yl}ethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-(2-{2-[2-(ethylamino)pyrimidin-5-yl]imidazol-1-yl}ethyl)-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-(2-{2-[2-(ethylamino)pyrimidin-5-yl]-1H-imidazol-1-yl}ethyl)pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 10.012182
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.67166
• LogD (pH = 7.4): -0.2568639
• Log P: -0.24518955
• 摩尔折射率: 99.1586 cm^3
• 极化性: 32.910812 Å^3
• 极化表面积: 113.83 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: 5
• 质子供体: 3
• Log P: -0.18
• LOG S: -2.74
• 极化表面积: 121.35 Å^2
• 可自由旋转的化学键: 6