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

• ChemBase编号: 338904
• 分子式: C17H17N5O
• 平均质量: 307.34978
• 单一同位素质量: 307.14331019
• SMILES: N1(C(=O)c2cnc(C#N)cc2)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C17H17N5O/c1-17(2,3)16-20-8-12-9-22(10-14(12)21-16)15(23)11-4-5-13(6-18)19-7-11/h4-5,7-8H,9-10H2,1-3H3
• InChIKey: LONSVDLJUSEFDQ-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}pyridine-2-carbonitrile
• IUPAC传统名: 5-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}pyridine-2-carbonitrile
• 别名: 5-[(2-tert-butyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)carbonyl]pyridine-2-carbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2285767
• LogD (pH = 7.4): 2.2286127
• Log P: 2.2286131
• 摩尔折射率: 85.7586 cm^3
• 极化性: 32.153374 Å^3
• 极化表面积: 82.77 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: 5
• 质子供体: 0
• Log P: -0.38
• LOG S: -2.69
• 极化表面积: 82.77 Å^2
• 可自由旋转的化学键: 2