1-(4-{octahydropyrrolo[1,2-a]piperazin-2-yl}-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethan-1-one

• ChemBase编号: 751384
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(nc(nc2c1CCN(C2)C(=O)C)c1cnccc1)N1CC2N(CC1)CCC2
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2N1CCN2C(C1)CCC2)c1cccnc1
• InChI: InChI=1S/C21H26N6O/c1-15(28)26-9-6-18-19(14-26)23-20(16-4-2-7-22-12-16)24-21(18)27-11-10-25-8-3-5-17(25)13-27/h2,4,7,12,17H,3,5-6,8-11,13-14H2,1H3
• InChIKey: BYPRVUFGQNVANF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{octahydropyrrolo[1,2-a]piperazin-2-yl}-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethan-1-one
• IUPAC传统名: 1-(4-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-yl}-2-(pyridin-3-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethanone
• 别名: 7-acetyl-4-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl)-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.5628709
• LogD (pH = 7.4): 0.123554744
• Log P: 1.6922557
• 摩尔折射率: 119.5812 cm^3
• 极化性: 41.696594 Å^3
• 极化表面积: 65.46 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: 0
• Log P: 0.84
• LOG S: -2.68
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 2