3-[2-(diethylamino)ethyl]-3-ethyl-1-{5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl}urea

• ChemBase编号: 693022
• 分子式: C15H23N5O2S
• 平均质量: 337.44042
• 单一同位素质量: 337.157246
• SMILES: n12c(=O)c(NC(=O)N(CCN(CC)CC)CC)cnc1scc2
• Canonical SMILES: CCN(C(=O)Nc1cnc2n(c1=O)ccs2)CCN(CC)CC
• InChI: InChI=1S/C15H23N5O2S/c1-4-18(5-2)7-8-19(6-3)14(22)17-12-11-16-15-20(13(12)21)9-10-23-15/h9-11H,4-8H2,1-3H3,(H,17,22)
• InChIKey: KAKVERPYKIYJKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(diethylamino)ethyl]-3-ethyl-1-{5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl}urea
• IUPAC传统名: 3-[2-(diethylamino)ethyl]-3-ethyl-1-{5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl}urea
• 别名: N-[2-(diethylamino)ethyl]-N-ethyl-N'-(5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)urea

理论计算性质

JChem

• Acid pKa: 12.3188925
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1815057
• LogD (pH = 7.4): -0.59329623
• Log P: 1.0249301
• 摩尔折射率: 93.619 cm^3
• 极化性: 35.33808 Å^3
• 极化表面积: 68.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.32
• LOG S: -2.7
• 极化表面积: 69.95 Å^2
• 可自由旋转的化学键: 7