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

• ChemBase编号: 653874
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: n12c(=O)c(C(=O)N3C[C@H]([C@@](CC3)(C3CCOCC3)O)C)c[nH]c1cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)[nH]cc(c2=O)C(=O)N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C19H26N4O4/c1-12-11-22(6-5-19(12,26)14-3-7-27-8-4-14)17(24)15-10-20-16-9-13(2)21-23(16)18(15)25/h9-10,12,14,20,26H,3-8,11H2,1-2H3/t12-,19+/m1/s1
• InChIKey: WCHVVCROWCBKKB-BLVKFPJESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.8833885
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.39247388
• LogD (pH = 7.4): -0.39260754
• Log P: -0.39247197
• 摩尔折射率: 100.4321 cm^3
• 极化性: 37.877678 Å^3
• 极化表面积: 96.69 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: 5
• 质子供体: 2
• Log P: -0.93
• LOG S: -2.45
• 极化表面积: 99.93 Å^2
• 可自由旋转的化学键: 2