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

• ChemBase编号: 573445
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: c1(c2n(nc1)ccn2C)C(=O)N1Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: O=C(c1cnn2c1n(C)cc2)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C17H20N6O/c1-17(2,3)16-18-7-11-9-22(10-13(11)20-16)15(24)12-8-19-23-6-5-21(4)14(12)23/h5-8H,9-10H2,1-4H3
• InChIKey: BRCNQUXTUWJFFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1-methyl-1H-pyrazolo[1,5-a]imidazole
• IUPAC传统名: 7-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1-methylpyrazolo[1,5-a]imidazole
• 别名: 2-tert-butyl-6-[(1-methyl-1H-imidazo[1,2-b]pyrazol-7-yl)carbonyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3194015
• LogD (pH = 7.4): 2.3194373
• Log P: 2.3194377
• 摩尔折射率: 101.1592 cm^3
• 极化性: 33.650795 Å^3
• 极化表面积: 68.32 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: 4
• 质子供体: 0
• Log P: -0.67
• LOG S: -2.3
• 极化表面积: 68.32 Å^2
• 可自由旋转的化学键: 2