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

• ChemBase编号: 439782
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: N1(C(=O)c2[nH]c3c(c2)cccc3)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: O=C(c1cc2c([nH]1)cccc2)N1Cc2c(C1)nc(nc2)C(C)(C)C
• InChI: InChI=1S/C19H20N4O/c1-19(2,3)18-20-9-13-10-23(11-16(13)22-18)17(24)15-8-12-6-4-5-7-14(12)21-15/h4-9,21H,10-11H2,1-3H3
• InChIKey: BQWWDXNSTYSUII-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}-1H-indole
• IUPAC传统名: 2-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1H-indole
• 别名: 2-tert-butyl-6-(1H-indol-2-ylcarbonyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 12.312516
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2164443
• LogD (pH = 7.4): 3.2164752
• Log P: 3.2164803
• 摩尔折射率: 93.5299 cm^3
• 极化性: 36.41972 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: 0.34
• LOG S: -3.14
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2