N-(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-6-methyl-2-(pyridin-3-yl)pyrimidin-4-amine

• ChemBase编号: 710900
• 分子式: C17H16N6S
• 平均质量: 336.41414
• 单一同位素质量: 336.11571554
• SMILES: c12nc(cn1ccs2)C(Nc1nc(nc(c1)C)c1cnccc1)C
• Canonical SMILES: Cc1cc(NC(c2cn3c(n2)scc3)C)nc(n1)c1cccnc1
• InChI: InChI=1S/C17H16N6S/c1-11-8-15(22-16(19-11)13-4-3-5-18-9-13)20-12(2)14-10-23-6-7-24-17(23)21-14/h3-10,12H,1-2H3,(H,19,20,22)
• InChIKey: PURREZRSZUQWJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-6-methyl-2-(pyridin-3-yl)pyrimidin-4-amine
• IUPAC传统名: N-(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-6-methyl-2-(pyridin-3-yl)pyrimidin-4-amine
• 别名: N-(1-imidazo[2,1-b][1,3]thiazol-6-ylethyl)-6-methyl-2-pyridin-3-ylpyrimidin-4-amine

理论计算性质

Provided by Chembridge

• 极化表面积: 68.0 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.63

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 17.209164
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.36254
• LogD (pH = 7.4): 2.853182
• Log P: 2.864749
• 摩尔折射率: 117.114 cm^3
• 极化性: 35.734528 Å^3
• 极化表面积: 68.0 Å^2