(3S,4R)-4-methyl-3-(2-methylpropyl)-1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-4-ol

• ChemBase编号: 819116
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c1(c2n(nc1)cccn2)C(=O)N1C[C@@H]([C@@](CC1)(O)C)CC(C)C
• Canonical SMILES: CC(C[C@H]1CN(CC[C@@]1(C)O)C(=O)c1cnn2c1nccc2)C
• InChI: InChI=1S/C17H24N4O2/c1-12(2)9-13-11-20(8-5-17(13,3)23)16(22)14-10-19-21-7-4-6-18-15(14)21/h4,6-7,10,12-13,23H,5,8-9,11H2,1-3H3/t13-,17+/m0/s1
• InChIKey: BFDQNMMNTYSOGJ-SUMWQHHRSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-methyl-3-(2-methylpropyl)-1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-4-ol
• IUPAC传统名: (3S,4R)-4-methyl-3-(2-methylpropyl)-1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-4-ol
• 别名: (3S*,4R*)-3-isobutyl-4-methyl-1-(pyrazolo[1,5-a]pyrimidin-3-ylcarbonyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.707141
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2050778
• LogD (pH = 7.4): 1.2050812
• Log P: 1.2050813
• 摩尔折射率: 99.1749 cm^3
• 极化性: 33.55186 Å^3
• 极化表面积: 70.73 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: 4
• 质子供体: 1
• Log P: -0.24
• LOG S: -2.61
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 3