5-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-ylmethyl}-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazole

• ChemBase编号: 560307
• 分子式: C19H19N5S
• 平均质量: 349.45266
• 单一同位素质量: 349.13611663
• SMILES: c1(n2c(nc1c1ccc(cc1)C)scc2)CN1Cc2n(cnc2)CC1
• Canonical SMILES: Cc1ccc(cc1)c1nc2n(c1CN1CCn3c(C1)cnc3)ccs2
• InChI: InChI=1S/C19H19N5S/c1-14-2-4-15(5-3-14)18-17(24-8-9-25-19(24)21-18)12-22-6-7-23-13-20-10-16(23)11-22/h2-5,8-10,13H,6-7,11-12H2,1H3
• InChIKey: LLQPXYOTAXRVCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-ylmethyl}-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazole
• IUPAC传统名: 5-{5H,6H,8H-imidazo[1,5-a]pyrazin-7-ylmethyl}-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazole
• 别名: 7-{[6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3418694
• LogD (pH = 7.4): 2.688625
• Log P: 2.7793012
• 摩尔折射率: 112.1106 cm^3
• 极化性: 39.175434 Å^3
• 极化表面积: 38.36 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: 0
• Log P: 3.17
• LOG S: -3.45
• 极化表面积: 38.36 Å^2
• 可自由旋转的化学键: 3