2-methyl-8-[6-methyl-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carbonyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 668532
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c12c(c(C(=O)N3CC4C(=O)N(CCN4CC3)C)cc(n2)C)cnn1C(C)C
• Canonical SMILES: O=C1N(C)CCN2C1CN(CC2)C(=O)c1cc(C)nc2c1cnn2C(C)C
• InChI: InChI=1S/C19H26N6O2/c1-12(2)25-17-15(10-20-25)14(9-13(3)21-17)18(26)24-8-7-23-6-5-22(4)19(27)16(23)11-24/h9-10,12,16H,5-8,11H2,1-4H3
• InChIKey: JYSVCUHLUNUBNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-[6-methyl-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carbonyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 8-{1-isopropyl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl}-2-methyl-hexahydropyrazino[1,2-a]piperazin-1-one
• 别名: 8-[(1-isopropyl-6-methyl-1H-pyrazolo[3,4-b]pyridin-4-yl)carbonyl]-2-methylhexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 19.712816
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.33033943
• LogD (pH = 7.4): -0.2230912
• Log P: -0.22153729
• 摩尔折射率: 113.2421 cm^3
• 极化性: 39.159267 Å^3
• 极化表面积: 74.57 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: 1.59
• LOG S: -3.26
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 2