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

• ChemBase编号: 577718
• 分子式: C18H18N4O
• 平均质量: 306.36172
• 单一同位素质量: 306.14806122
• SMILES: N1(C(=O)c2cc(C#N)ccc2)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: N#Cc1cccc(c1)C(=O)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C18H18N4O/c1-18(2,3)17-20-9-14-10-22(11-15(14)21-17)16(23)13-6-4-5-12(7-13)8-19/h4-7,9H,10-11H2,1-3H3
• InChIKey: MYVAXMOERQETQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}benzonitrile
• IUPAC传统名: 3-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}benzonitrile
• 别名: 3-[(2-tert-butyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)carbonyl]benzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.075231
• LogD (pH = 7.4): 3.0752666
• Log P: 3.075267
• 摩尔折射率: 88.2875 cm^3
• 极化性: 33.030064 Å^3
• 极化表面积: 69.88 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: 4
• 质子供体: 0
• Log P: 0.4
• LOG S: -2.04
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 2