1-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-[(2-methylphenyl)sulfanyl]ethan-1-one

• ChemBase编号: 678395
• 分子式: C19H23N3OS
• 平均质量: 341.47042
• 单一同位素质量: 341.15618337
• SMILES: N1(C(=O)CSc2c(C)cccc2)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: O=C(N1Cc2c(C1)cnc(n2)C(C)(C)C)CSc1ccccc1C
• InChI: InChI=1S/C19H23N3OS/c1-13-7-5-6-8-16(13)24-12-17(23)22-10-14-9-20-18(19(2,3)4)21-15(14)11-22/h5-9H,10-12H2,1-4H3
• InChIKey: SVUUNDMLNHQORK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-[(2-methylphenyl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-[(2-methylphenyl)sulfanyl]ethanone
• 别名: 2-tert-butyl-6-{[(2-methylphenyl)thio]acetyl}-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 18.734453
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9894164
• LogD (pH = 7.4): 3.989452
• Log P: 3.9894524
• 摩尔折射率: 99.342 cm^3
• 极化性: 38.070488 Å^3
• 极化表面积: 46.09 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: 0
• Log P: 2.79
• LOG S: -4.07
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4