6-amino-1-butyl-5-{[(2-methoxyphenyl)methyl]amino}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 231379
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: n1(c(c(c(=O)[nH]c1=O)NCc1c(OC)cccc1)N)CCCC
• Canonical SMILES: CCCCn1c(=O)[nH]c(=O)c(c1N)NCc1ccccc1OC
• InChI: InChI=1S/C16H22N4O3/c1-3-4-9-20-14(17)13(15(21)19-16(20)22)18-10-11-7-5-6-8-12(11)23-2/h5-8,18H,3-4,9-10,17H2,1-2H3,(H,19,21,22)
• InChIKey: FLSNRHFZAAEVJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-amino-1-butyl-5-{[(2-methoxyphenyl)methyl]amino}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-amino-1-butyl-5-{[(2-methoxyphenyl)methyl]amino}-3H-pyrimidine-2,4-dione
• 别名: 6-Amino-1-butyl-5-(2-methoxy-benzylamino)-1H-pyrimidine-2,4-dione

登记号

• MDL号: MFCD03980973
• PubChem SID: 164287289
• PubChem CID: 2363676

理论计算性质

• Acid pKa: 9.731079
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.3060193
• LogD (pH = 7.4): 1.3044579
• Log P: 1.3064617
• 摩尔折射率: 97.1509 cm^3
• 极化性: 33.16247 Å^3
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 198 - 200°C
• 疏水性(logP): 1.544

产品相关信息

• 纯度: 95%