4-[2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazin-2-one

• ChemBase编号: 538101
• 分子式: C15H16N6O
• 平均质量: 296.32714
• 单一同位素质量: 296.13855916
• SMILES: c1(nc(nc2c1CNC2)c1cnccc1)N1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)c1nc(nc2c1CNC2)c1cccnc1
• InChI: InChI=1S/C15H16N6O/c22-13-9-21(5-4-18-13)15-11-7-17-8-12(11)19-14(20-15)10-2-1-3-16-6-10/h1-3,6,17H,4-5,7-9H2,(H,18,22)
• InChIKey: NNIBAIPWQGPXER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazin-2-one
• IUPAC传统名: 4-[2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]piperazin-2-one
• 别名: 4-(2-pyridin-3-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 13.607839
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8956273
• LogD (pH = 7.4): -0.20726693
• Log P: 0.2281257
• 摩尔折射率: 92.8335 cm^3
• 极化性: 31.379313 Å^3
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -2.75
• LOG S: -0.32
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 2