3-methyl-1-[3,5,5-trimethyl-2-oxo-6-(propan-2-yl)-1,3-diazinan-4-yl]urea

• ChemBase编号: 181706
• 分子式: C12H24N4O2
• 平均质量: 256.34456
• 单一同位素质量: 256.18992603
• SMILES: N1(C(C(C(NC1=O)C(C)C)(C)C)NC(=O)NC)C
• Canonical SMILES: CNC(=O)NC1N(C)C(=O)NC(C1(C)C)C(C)C
• InChI: InChI=1S/C12H24N4O2/c1-7(2)8-12(3,4)9(15-10(17)13-5)16(6)11(18)14-8/h7-9H,1-6H3,(H,14,18)(H2,13,15,17)
• InChIKey: JMFQNZRZWKLBTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-[3,5,5-trimethyl-2-oxo-6-(propan-2-yl)-1,3-diazinan-4-yl]urea
• IUPAC传统名: 1-(6-isopropyl-3,5,5-trimethyl-2-oxo-1,3-diazinan-4-yl)-3-methylurea

登记号

• PubChem SID: 164237616
• PubChem CID: 4637234

理论计算性质

• Acid pKa: 14.125459
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 0.7092458
• LogD (pH = 7.4): 0.70924586
• Log P: 0.7092459
• 摩尔折射率: 68.6074 cm^3
• 极化性: 26.830135 Å^3
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds