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

• ChemBase编号: 231300
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n1(c(c(c(=O)[nH]c1=O)NCCC1=CCCCC1)N)Cc1ccccc1
• Canonical SMILES: O=c1[nH]c(=O)n(c(c1NCCC1=CCCCC1)N)Cc1ccccc1
• InChI: InChI=1S/C19H24N4O2/c20-17-16(21-12-11-14-7-3-1-4-8-14)18(24)22-19(25)23(17)13-15-9-5-2-6-10-15/h2,5-7,9-10,21H,1,3-4,8,11-13,20H2,(H,22,24,25)
• InChIKey: OCXITSQBTTTWKI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03980987
• PubChem SID: 164287210
• PubChem CID: 2363702

理论计算性质

• Acid pKa: 9.72315
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.2140446
• LogD (pH = 7.4): 2.2134986
• Log P: 2.2155528
• 摩尔折射率: 108.0871 cm^3
• 极化性: 37.01576 Å^3
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.053

产品相关信息

• 纯度: 95%