2-(3-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}phenoxy)acetamide

• ChemBase编号: 361540
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: N1(C(=O)c2cc(OCC(=O)N)ccc2)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: NC(=O)COc1cccc(c1)C(=O)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C19H22N4O3/c1-19(2,3)18-21-8-13-9-23(10-15(13)22-18)17(25)12-5-4-6-14(7-12)26-11-16(20)24/h4-8H,9-11H2,1-3H3,(H2,20,24)
• InChIKey: ZRMNLGRTGHHZBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.966304
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7578006
• LogD (pH = 7.4): 1.757836
• Log P: 1.7578365
• 摩尔折射率: 96.9359 cm^3
• 极化性: 36.794262 Å^3
• 极化表面积: 98.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.03
• LOG S: -3.07
• 极化表面积: 98.41 Å^2
• 可自由旋转的化学键: 5