5-ethyl-N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-methylpyrimidin-4-amine

• ChemBase编号: 643108
• 分子式: C13H15N5S
• 平均质量: 273.3567
• 单一同位素质量: 273.10481651
• SMILES: c12nc(cn1ccs2)CNc1nc(ncc1CC)C
• Canonical SMILES: CCc1cnc(nc1NCc1cn2c(n1)scc2)C
• InChI: InChI=1S/C13H15N5S/c1-3-10-6-14-9(2)16-12(10)15-7-11-8-18-4-5-19-13(18)17-11/h4-6,8H,3,7H2,1-2H3,(H,14,15,16)
• InChIKey: VKMFTMTZQTUJNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-methylpyrimidin-4-amine
• IUPAC传统名: 5-ethyl-N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-methylpyrimidin-4-amine
• 别名: 5-ethyl-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.360302
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7260035
• LogD (pH = 7.4): 2.42684
• Log P: 2.449999
• 摩尔折射率: 89.041 cm^3
• 极化性: 28.139458 Å^3
• 极化表面积: 55.11 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: 3
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.16
• 极化表面积: 55.11 Å^2
• 可自由旋转的化学键: 4