6-amino-1-[(2-chlorophenyl)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 121715
• 分子式: C11H10ClN3O2
• 平均质量: 251.669
• 单一同位素质量: 251.04615426
• SMILES: n1(c(=O)[nH]c(=O)cc1N)Cc1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1Cn1c(N)cc(=O)[nH]c1=O
• InChI: InChI=1S/C11H10ClN3O2/c12-8-4-2-1-3-7(8)6-15-9(13)5-10(16)14-11(15)17/h1-5H,6,13H2,(H,14,16,17)
• InChIKey: MQOJPYCQCAMMKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-amino-1-[(2-chlorophenyl)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-amino-1-[(2-chlorophenyl)methyl]-3H-pyrimidine-2,4-dione
• 别名: 6-amino-1-(2-chlorobenzyl)pyrimidine-2,4(1H,3H)-dione

登记号

• PubChem SID: 162216068
• PubChem CID: 1526618

理论计算性质

• Acid pKa: 9.409903
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1940361
• LogD (pH = 7.4): 1.191507
• Log P: 1.1957035
• 摩尔折射率: 73.2194 cm^3
• 极化性: 24.056519 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true