6-amino-1-benzyl-5-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 229946
• 分子式: C21H24N4O4
• 平均质量: 396.43966
• 单一同位素质量: 396.17975527
• SMILES: n1(c(c(c(=O)[nH]c1=O)NCCc1cc(c(cc1)OC)OC)N)Cc1ccccc1
• Canonical SMILES: COc1cc(CCNc2c(=O)[nH]c(=O)n(c2N)Cc2ccccc2)ccc1OC
• InChI: InChI=1S/C21H24N4O4/c1-28-16-9-8-14(12-17(16)29-2)10-11-23-18-19(22)25(21(27)24-20(18)26)13-15-6-4-3-5-7-15/h3-9,12,23H,10-11,13,22H2,1-2H3,(H,24,26,27)
• InChIKey: VBIJPPJDAHWQJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-amino-1-benzyl-5-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-amino-1-benzyl-5-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-3H-pyrimidine-2,4-dione
• 别名: 6-Amino-1-benzyl-5-[2-(3,4-dimethoxy-phenyl)-ethylamino]-1H-pyrimidine-2,4-dione

登记号

• MDL号: MFCD03965871
• PubChem SID: 164285856
• PubChem CID: 2388927

理论计算性质

• Acid pKa: 9.723148
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.8365821
• LogD (pH = 7.4): 1.8359724
• Log P: 1.8380258
• 摩尔折射率: 119.1081 cm^3
• 极化性: 41.508465 Å^3
• 极化表面积: 105.92 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.113

产品相关信息

• 纯度: 95%