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

• ChemBase编号: 674116
• 分子式: C16H19ClN6O2
• 平均质量: 362.81406
• 单一同位素质量: 362.12580156
• SMILES: c1(c(c2n(n1)cc(cn2)C)Cl)C(=O)N1CC2C(=O)N(CCN2CC1)C
• Canonical SMILES: Cc1cnc2n(c1)nc(c2Cl)C(=O)N1CCN2C(C1)C(=O)N(CC2)C
• InChI: InChI=1S/C16H19ClN6O2/c1-10-7-18-14-12(17)13(19-23(14)8-10)16(25)22-6-5-21-4-3-20(2)15(24)11(21)9-22/h7-8,11H,3-6,9H2,1-2H3
• InChIKey: PSNAXTOUMZEHGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.710823
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.4166843
• LogD (pH = 7.4): 0.459649
• Log P: 0.4602252
• 摩尔折射率: 103.646 cm^3
• 极化性: 35.051304 Å^3
• 极化表面积: 74.05 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: 0
• Log P: 1.67
• LOG S: -3.27
• 极化表面积: 74.05 Å^2
• 可自由旋转的化学键: 1