8-[2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 353401
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: c1(nc(nc2c1CNC2)c1cnccc1)N1CC2N(CC1)CCNC2=O
• Canonical SMILES: O=C1NCCN2C1CN(CC2)c1nc(nc2c1CNC2)c1cccnc1
• InChI: InChI=1S/C18H21N7O/c26-18-15-11-25(7-6-24(15)5-4-21-18)17-13-9-20-10-14(13)22-16(23-17)12-2-1-3-19-8-12/h1-3,8,15,20H,4-7,9-11H2,(H,21,26)
• InChIKey: RUYKOSIUAFWSNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 8-[2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]-hexahydro-2H-pyrazino[1,2-a]piperazin-1-one
• 别名: 8-(2-pyridin-3-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 13.700455
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.0843992
• LogD (pH = 7.4): -0.20972626
• Log P: 0.23017925
• 摩尔折射率: 108.6289 cm^3
• 极化性: 37.700718 Å^3
• 极化表面积: 86.28 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: 6
• 质子供体: 2
• Log P: -1.92
• LOG S: -1.43
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 2