8-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 548435
• 分子式: C15H18N6O2
• 平均质量: 314.34242
• 单一同位素质量: 314.14912385
• SMILES: c1(c2n(nc1)cc(cn2)C)C(=O)N1CC2N(CC1)CCNC2=O
• Canonical SMILES: O=C1NCCN2C1CN(CC2)C(=O)c1cnn2c1ncc(c2)C
• InChI: InChI=1S/C15H18N6O2/c1-10-6-17-13-11(7-18-21(13)8-10)15(23)20-5-4-19-3-2-16-14(22)12(19)9-20/h6-8,12H,2-5,9H2,1H3,(H,16,22)
• InChIKey: XFXSHANOTFCHOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 8-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-hexahydro-2H-pyrazino[1,2-a]piperazin-1-one
• 别名: 8-[(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)carbonyl]hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 13.432456
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8088501
• LogD (pH = 7.4): -0.7540916
• Log P: -0.7533459
• 摩尔折射率: 94.3165 cm^3
• 极化性: 31.232178 Å^3
• 极化表面积: 82.84 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.22
• LOG S: -2.99
• 极化表面积: 82.84 Å^2
• 可自由旋转的化学键: 1