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

• ChemBase编号: 497688
• 分子式: C20H21FN4O
• 平均质量: 352.4053432
• 单一同位素质量: 352.16993953
• SMILES: c1([nH]c2c(c1C)cccc2F)C(=O)N1Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: O=C(c1[nH]c2c(c1C)cccc2F)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C20H21FN4O/c1-11-13-6-5-7-14(21)17(13)24-16(11)18(26)25-9-12-8-22-19(20(2,3)4)23-15(12)10-25/h5-8,24H,9-10H2,1-4H3
• InChIKey: HHIODBASGAJBHF-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}-7-fluoro-3-methyl-1H-indole
• IUPAC传统名: 2-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-7-fluoro-3-methyl-1H-indole
• 别名: 2-tert-butyl-6-[(7-fluoro-3-methyl-1H-indol-2-yl)carbonyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 11.816012
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8632216
• LogD (pH = 7.4): 3.863243
• Log P: 3.863258
• 摩尔折射率: 98.7875 cm^3
• 极化性: 37.831852 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: 0.85
• LOG S: -2.5
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2