2-(3-{8-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}pyrazolo[1,5-a]pyrimidin-6-yl)ethan-1-ol

• ChemBase编号: 530842
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c1(c2n(nc1)cc(cn2)CCO)C(=O)N1CC2N(CC1)CCN(C2)C
• Canonical SMILES: OCCc1cnc2n(c1)ncc2C(=O)N1CCN2C(C1)CN(CC2)C
• InChI: InChI=1S/C17H24N6O2/c1-20-3-4-21-5-6-22(12-14(21)11-20)17(25)15-9-19-23-10-13(2-7-24)8-18-16(15)23/h8-10,14,24H,2-7,11-12H2,1H3
• InChIKey: WDBUNEFMUDGDKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{8-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}pyrazolo[1,5-a]pyrimidin-6-yl)ethan-1-ol
• IUPAC传统名: 2-(3-{8-methyl-hexahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}pyrazolo[1,5-a]pyrimidin-6-yl)ethanol
• 别名: 2-{3-[(8-methyloctahydro-2H-pyrazino[1,2-a]pyrazin-2-yl)carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.726034
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.0144289
• LogD (pH = 7.4): -1.2925816
• Log P: -0.7737173
• 摩尔折射率: 105.9867 cm^3
• 极化性: 35.812645 Å^3
• 极化表面积: 77.21 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: 6
• 质子供体: 1
• Log P: -0.26
• LOG S: -2.8
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 3