2-methyl-6-[6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one

• ChemBase编号: 416876
• 分子式: C20H17N5O2S
• 平均质量: 391.44628
• 单一同位素质量: 391.11029581
• SMILES: n12c(C(=O)N3Cc4c(nc([nH]c4=O)C)C3)csc1nc(c2)c1c(C)cccc1
• Canonical SMILES: Cc1nc2CN(Cc2c(=O)[nH]1)C(=O)c1csc2n1cc(n2)c1ccccc1C
• InChI: InChI=1S/C20H17N5O2S/c1-11-5-3-4-6-13(11)16-9-25-17(10-28-20(25)23-16)19(27)24-7-14-15(8-24)21-12(2)22-18(14)26/h3-6,9-10H,7-8H2,1-2H3,(H,21,22,26)
• InChIKey: IDKLFXVEXBOKAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-methyl-6-[6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-3H,5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• 别名: 2-methyl-6-{[6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]carbonyl}-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 9.188391
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3541206
• LogD (pH = 7.4): 1.3495269
• Log P: 1.3557537
• 摩尔折射率: 118.3888 cm^3
• 极化性: 40.666916 Å^3
• 极化表面积: 79.07 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.53
• LOG S: -4.21
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 2