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

• ChemBase编号: 559800
• 分子式: C18H19FN4O2
• 平均质量: 342.3674632
• 单一同位素质量: 342.14920409
• SMILES: N1(C(=O)CCNC(=O)c2ccc(cc2)F)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)CCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C18H19FN4O2/c1-2-16-21-9-13-10-23(11-15(13)22-16)17(24)7-8-20-18(25)12-3-5-14(19)6-4-12/h3-6,9H,2,7-8,10-11H2,1H3,(H,20,25)
• InChIKey: STIUFZMHWNKMRS-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-fluorobenzamide
• IUPAC传统名: N-(3-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-3-oxopropyl)-4-fluorobenzamide
• 别名: N-[3-(2-ethyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-3-oxopropyl]-4-fluorobenzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.760625
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.400603
• LogD (pH = 7.4): 1.4006817
• Log P: 1.4006828
• 摩尔折射率: 91.2097 cm^3
• 极化性: 33.972343 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: 1.06
• LOG S: -2.6
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5