N-(3-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-3-oxopropyl)-4-methylbenzamide

• ChemBase编号: 838278
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: N1(C(=O)CCNC(=O)c2ccc(cc2)C)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)CCNC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C19H22N4O2/c1-3-17-21-10-15-11-23(12-16(15)22-17)18(24)8-9-20-19(25)14-6-4-13(2)5-7-14/h4-7,10H,3,8-9,11-12H2,1-2H3,(H,20,25)
• InChIKey: DKENLODBZGVAPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-3-oxopropyl)-4-methylbenzamide
• IUPAC传统名: N-(3-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-3-oxopropyl)-4-methylbenzamide
• 别名: N-[3-(2-ethyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-3-oxopropyl]-4-methylbenzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.237201
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7534393
• LogD (pH = 7.4): 1.753518
• Log P: 1.753519
• 摩尔折射率: 96.0345 cm^3
• 极化性: 36.02426 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.34
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5