N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide

• ChemBase编号: 460737
• 分子式: C15H17N5O2S
• 平均质量: 331.39278
• 单一同位素质量: 331.11029581
• SMILES: c1(n2c(nc1C)scc2)C(=O)NCCn1c(=O)nc(cc1C)C
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCNC(=O)c1c(C)nc2n1ccs2
• InChI: InChI=1S/C15H17N5O2S/c1-9-8-10(2)19(14(22)17-9)5-4-16-13(21)12-11(3)18-15-20(12)6-7-23-15/h6-8H,4-5H2,1-3H3,(H,16,21)
• InChIKey: SSBWLZXPYIUCNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide
• IUPAC传统名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide
• 别名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.761345
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.21802342
• LogD (pH = 7.4): -0.2171799
• Log P: -0.2171691
• 摩尔折射率: 100.2586 cm^3
• 极化性: 32.36694 Å^3
• 极化表面积: 79.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.62
• 极化表面积: 81.29 Å^2
• 可自由旋转的化学键: 4