(E)-N'-(3-ethyl-5-formyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)-N,N-dimethylmethanimidamide

• ChemBase编号: 232406
• 分子式: C10H14N4O3
• 平均质量: 238.24316
• 单一同位素质量: 238.10659033
• SMILES: c1(n(c(=O)[nH]c(=O)c1C=O)CC)/N=C/N(C)C
• Canonical SMILES: CCn1c(=O)[nH]c(=O)c(c1/N=C/N(C)C)C=O
• InChI: InChI=1S/C10H14N4O3/c1-4-14-8(11-6-13(2)3)7(5-15)9(16)12-10(14)17/h5-6H,4H2,1-3H3,(H,12,16,17)/b11-6+
• InChIKey: LTINBIANJVSXLN-IZZDOVSWSA-N

名称和登记号

名称

• IUPAC标准名: (E)-N'-(3-ethyl-5-formyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)-N,N-dimethylmethanimidamide
• IUPAC传统名: (E)-N'-(3-ethyl-5-formyl-2,6-dioxo-1H-pyrimidin-4-yl)-N,N-dimethylmethanimidamide
• 别名: N'-(3-Ethyl-5-formyl-2,6-dioxo-1,2,3,6-tetrahydro-pyrimidin-4-yl)-N,N-dimethyl-formamidine

登记号

• MDL号: MFCD04612987
• PubChem SID: 164288316
• PubChem CID: 9635938

理论计算性质

• Acid pKa: 9.40523
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.061456
• LogD (pH = 7.4): -1.5662011
• Log P: -1.1494417
• 摩尔折射率: 70.9013 cm^3
• 极化性: 22.648384 Å^3
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -0.333

产品相关信息

• 纯度: 95%