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

• ChemBase编号: 399965
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: N1(C(=O)c2ccc(cc2)OCCNC(=O)C)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)c1ccc(cc1)OCCNC(=O)C
• InChI: InChI=1S/C19H22N4O3/c1-3-18-21-10-15-11-23(12-17(15)22-18)19(25)14-4-6-16(7-5-14)26-9-8-20-13(2)24/h4-7,10H,3,8-9,11-12H2,1-2H3,(H,20,24)
• InChIKey: OAGLLKFDHBKEHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.9860935
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.97727203
• LogD (pH = 7.4): 0.9773506
• Log P: 0.9773516
• 摩尔折射率: 97.3472 cm^3
• 极化性: 36.794865 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.65
• LOG S: -2.54
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 6