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

• ChemBase编号: 625482
• 分子式: C16H18N6O2
• 平均质量: 326.35312
• 单一同位素质量: 326.14912385
• SMILES: c12c(nc(nc1c1cnccc1)N)CN(C2)C(=O)CCNC(=O)C
• Canonical SMILES: CC(=O)NCCC(=O)N1Cc2c(C1)c(nc(n2)N)c1cccnc1
• InChI: InChI=1S/C16H18N6O2/c1-10(23)19-6-4-14(24)22-8-12-13(9-22)20-16(17)21-15(12)11-3-2-5-18-7-11/h2-3,5,7H,4,6,8-9H2,1H3,(H,19,23)(H2,17,20,21)
• InChIKey: OQDHDAZOMUBSGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): -1.1525537
• Log P: -1.1522814
• 摩尔折射率: 88.3252 cm^3
• 极化性: 34.31482 Å^3
• 极化表面积: 114.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.159966
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1733054

Provided by Chembridge

• Log P: -1.67
• LOG S: -1.46
• 极化表面积: 114.1 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2