1-[2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 405230
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: c1(nc(nc2c1CNC2)c1ccncc1)N1CC(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)c1nc(nc2c1CNC2)c1ccncc1
• InChI: InChI=1S/C17H20N6O/c18-15(24)12-2-1-7-23(10-12)17-13-8-20-9-14(13)21-16(22-17)11-3-5-19-6-4-11/h3-6,12,20H,1-2,7-10H2,(H2,18,24)
• InChIKey: PXFHTGUSTBQTFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: 1-[2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
• 别名: 1-(2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.755709
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2821488
• LogD (pH = 7.4): 0.4037097
• Log P: 0.84582597
• 摩尔折射率: 102.0491 cm^3
• 极化性: 35.057022 Å^3
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.55
• LOG S: -1.55
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 3