1,3-dimethyl-6-[(3,4,5,6-tetrahydro-2H-azepin-7-yl)amino]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 253400
• 分子式: C12H18N4O2
• 平均质量: 250.29692
• 单一同位素质量: 250.14297584
• SMILES: c1(=O)n(c(cc(=O)n1C)NC1=NCCCCC1)C
• Canonical SMILES: O=c1cc(NC2=NCCCCC2)n(c(=O)n1C)C
• InChI: InChI=1S/C12H18N4O2/c1-15-10(8-11(17)16(2)12(15)18)14-9-6-4-3-5-7-13-9/h8H,3-7H2,1-2H3,(H,13,14)
• InChIKey: GHGSRYSWVUWINP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-6-[(3,4,5,6-tetrahydro-2H-azepin-7-yl)amino]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1,3-dimethyl-6-(4,5,6,7-tetrahydro-3H-azepin-2-ylamino)pyrimidine-2,4-dione
• 别名: 1,3-dimethyl-6-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)pyrimidine-2,4(1H,3H)-dione

登记号

• MDL号: MFCD09040484
• PubChem SID: 164309310
• PubChem CID: 16227797

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0339918
• LogD (pH = 7.4): -1.6439188
• Log P: 0.37328628
• 摩尔折射率: 77.1936 cm^3
• 极化性: 25.458914 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.424

产品相关信息

• 纯度: 95%