N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-methylthieno[3,2-d]pyrimidin-4-amine

• ChemBase编号: 380141
• 分子式: C13H13N5S2
• 平均质量: 303.40582
• 单一同位素质量: 303.06123744
• SMILES: c12nc(cn1CCS2)CNc1c2c(nc(n1)C)ccs2
• Canonical SMILES: Cc1nc(NCc2cn3c(n2)SCC3)c2c(n1)ccs2
• InChI: InChI=1S/C13H13N5S2/c1-8-15-10-2-4-19-11(10)12(16-8)14-6-9-7-18-3-5-20-13(18)17-9/h2,4,7H,3,5-6H2,1H3,(H,14,15,16)
• InChIKey: ZRDQIRCJEDBBAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-methylthieno[3,2-d]pyrimidin-4-amine
• IUPAC传统名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-methylthieno[3,2-d]pyrimidin-4-amine
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methylthieno[3,2-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.738506
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.734453
• LogD (pH = 7.4): 2.8582244
• Log P: 2.8599455
• 摩尔折射率: 83.2304 cm^3
• 极化性: 31.80224 Å^3
• 极化表面积: 55.63 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: 3
• 质子供体: 1
• Log P: 2.37
• LOG S: -4.12
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 3