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

• ChemBase编号: 789905
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c1(nn2c(c1)ncc(c2)CCO)C(=O)N1CC2N(CC1)CCN(C2)C
• Canonical SMILES: OCCc1cnc2n(c1)nc(c2)C(=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)15-8-16-18-9-13(2-7-24)10-23(16)19-15/h8-10,14,24H,2-7,11-12H2,1H3
• InChIKey: GZPDTUKSYYMRPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{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-(2-{8-methyl-hexahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}pyrazolo[1,5-a]pyrimidin-6-yl)ethanol
• 别名: 2-{2-[(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

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.6284845
• LogD (pH = 7.4): -0.90667135
• Log P: -0.38786697
• 摩尔折射率: 105.6147 cm^3
• 极化性: 35.81258 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
• Acid pKa: 15.736671

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