6-amino-1-[2-(4-methoxyphenyl)ethyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 123012
• 分子式: C13H15N3O3
• 平均质量: 261.2765
• 单一同位素质量: 261.11134136
• SMILES: n1(c(=O)[nH]c(=O)cc1N)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCn1c(N)cc(=O)[nH]c1=O
• InChI: InChI=1S/C13H15N3O3/c1-19-10-4-2-9(3-5-10)6-7-16-11(14)8-12(17)15-13(16)18/h2-5,8H,6-7,14H2,1H3,(H,15,17,18)
• InChIKey: WKJZMKWGQFKLLJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162217365
• PubChem CID: 19699215

理论计算性质

• Acid pKa: 9.66833
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7208239
• LogD (pH = 7.4): 0.7203177
• Log P: 0.7226488
• 摩尔折射率: 79.6328 cm^3
• 极化性: 26.511305 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true