N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 612289
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c12c(C(=O)N[C@H]3C[C@@H]4N(C3)CCN(C4)C)cnn1cc(cn2)CCO
• Canonical SMILES: OCCc1cnc2n(c1)ncc2C(=O)N[C@@H]1CN2[C@@H](C1)CN(CC2)C
• InChI: InChI=1S/C17H24N6O2/c1-21-3-4-22-10-13(6-14(22)11-21)20-17(25)15-8-19-23-9-12(2-5-24)7-18-16(15)23/h7-9,13-14,24H,2-6,10-11H2,1H3,(H,20,25)/t13-,14-/m0/s1
• InChIKey: HLSRYYJZPAGTRY-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[(7S,8aS)-2-methyl-hexahydro-1H-pyrrolo[1,2-a]piperazin-7-yl]-6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: 6-(2-hydroxyethyl)-N-[(7S,8aS)-2-methyloctahydropyrrolo[1,2-a]pyrazin-7-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.907046
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.8514957
• LogD (pH = 7.4): -2.124886
• Log P: -0.87766653
• 摩尔折射率: 105.6256 cm^3
• 极化性: 35.812675 Å^3
• 极化表面积: 86.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.37
• LOG S: -1.85
• 极化表面积: 86.0 Å^2
• 可自由旋转的化学键: 4