5-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole

• ChemBase编号: 485919
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(C(=O)N2Cc3c(nc(nc3)C(C)(C)C)C2)cc(n[nH]1)c1n(ccc1)C
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C19H22N6O/c1-19(2,3)18-20-9-12-10-25(11-15(12)21-18)17(26)14-8-13(22-23-14)16-6-5-7-24(16)4/h5-9H,10-11H2,1-4H3,(H,22,23)
• InChIKey: WSRDBEAZDVAENK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.336315
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5834968
• LogD (pH = 7.4): 2.5787454
• Log P: 2.5836046
• 摩尔折射率: 100.428 cm^3
• 极化性: 38.42712 Å^3
• 极化表面积: 79.7 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: 4
• 质子供体: 1
• Log P: -0.27
• LOG S: -2.83
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3