5-methyl-3-({2-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-7-yl}methyl)-5-(piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase编号: 402611
• 分子式: C17H21N5O3S
• 平均质量: 375.44534
• 单一同位素质量: 375.13651056
• SMILES: N1(C(=O)NC(C1=O)(C1CCNCC1)C)Cc1nc2n(c(=O)c1)cc(s2)C
• Canonical SMILES: Cc1sc2n(c1)c(=O)cc(n2)CN1C(=O)NC(C1=O)(C)C1CCNCC1
• InChI: InChI=1S/C17H21N5O3S/c1-10-8-21-13(23)7-12(19-16(21)26-10)9-22-14(24)17(2,20-15(22)25)11-3-5-18-6-4-11/h7-8,11,18H,3-6,9H2,1-2H3,(H,20,25)
• InChIKey: JYYAAKPDFPEQCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-({2-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-7-yl}methyl)-5-(piperidin-4-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-methyl-3-({2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl}methyl)-5-(piperidin-4-yl)imidazolidine-2,4-dione
• 别名: 5-methyl-3-[(2-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-5-piperidin-4-ylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.41751
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.858848
• LogD (pH = 7.4): -2.188862
• Log P: 0.16033027
• 摩尔折射率: 100.0183 cm^3
• 极化性: 37.6812 Å^3
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.38
• LOG S: -2.92
• 极化表面积: 95.81 Å^2
• 可自由旋转的化学键: 3