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

• ChemBase编号: 587889
• 分子式: C19H19FN4O
• 平均质量: 338.3787632
• 单一同位素质量: 338.15428947
• SMILES: N1(C(=O)c2[nH]c3c(c2)cc(cc3)F)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: Fc1ccc2c(c1)cc([nH]2)C(=O)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C19H19FN4O/c1-19(2,3)18-21-8-12-9-24(10-16(12)23-18)17(25)15-7-11-6-13(20)4-5-14(11)22-15/h4-8,22H,9-10H2,1-3H3
• InChIKey: YDUGUSIOBBSHAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.384113
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.363415
• LogD (pH = 7.4): 3.3634465
• Log P: 3.363451
• 摩尔折射率: 93.7463 cm^3
• 极化性: 36.06229 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 0.48
• LOG S: -2.08
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2