3-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-4-fluorobenzene-1-sulfonamide

• ChemBase编号: 820745
• 分子式: C17H19FN4O3S
• 平均质量: 378.4211632
• 单一同位素质量: 378.11618971
• SMILES: N1(C(=O)c2cc(S(=O)(=O)N)ccc2F)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: Fc1ccc(cc1C(=O)N1Cc2c(C1)cnc(n2)C(C)(C)C)S(=O)(=O)N
• InChI: InChI=1S/C17H19FN4O3S/c1-17(2,3)16-20-7-10-8-22(9-14(10)21-16)15(23)12-6-11(26(19,24)25)4-5-13(12)18/h4-7H,8-9H2,1-3H3,(H2,19,24,25)
• InChIKey: RTUNRGRTVGBTFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-4-fluorobenzene-1-sulfonamide
• IUPAC传统名: 3-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-4-fluorobenzenesulfonamide
• 别名: 3-[(2-tert-butyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)carbonyl]-4-fluorobenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.548767
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0389314
• LogD (pH = 7.4): 2.0361953
• Log P: 2.0390027
• 摩尔折射率: 94.9402 cm^3
• 极化性: 36.259926 Å^3
• 极化表面积: 106.25 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: 5
• 质子供体: 1
• Log P: -0.82
• LOG S: -2.57
• 极化表面积: 106.25 Å^2
• 可自由旋转的化学键: 3