6-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidine-1-carbonyl]-2-methyl-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 716467
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: n12c(=O)c(C(=O)N3C[C@H]([C@@](CC3)(C3CCC3)O)C)c[nH]c1cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)[nH]cc(c2=O)C(=O)N1CC[C@@]([C@@H](C1)C)(O)C1CCC1
• InChI: InChI=1S/C18H24N4O3/c1-11-10-21(7-6-18(11,25)13-4-3-5-13)16(23)14-9-19-15-8-12(2)20-22(15)17(14)24/h8-9,11,13,19,25H,3-7,10H2,1-2H3/t11-,18+/m1/s1
• InChIKey: FPQDOZNFYNUBOX-ZMZPIMSZSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidine-1-carbonyl]-2-methyl-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one
• IUPAC传统名: 6-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidine-1-carbonyl]-2-methyl-4H-pyrazolo[1,5-a]pyrimidin-7-one
• 别名: 6-{[(3R*,4R*)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]carbonyl}-2-methylpyrazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 10.883392
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4108852
• LogD (pH = 7.4): 0.41075155
• Log P: 0.41088712
• 摩尔折射率: 93.6816 cm^3
• 极化性: 35.31818 Å^3
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.1
• LOG S: -3.11
• 极化表面积: 90.7 Å^2
• 可自由旋转的化学键: 2