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

• ChemBase编号: 652723
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: n12c(=O)c(C(=O)N3CCC(c4ncc(cc4)C)(CC3)O)c[nH]c1cc(n2)C
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)c1c[nH]c2n(c1=O)nc(c2)C
• InChI: InChI=1S/C19H21N5O3/c1-12-3-4-15(20-10-12)19(27)5-7-23(8-6-19)17(25)14-11-21-16-9-13(2)22-24(16)18(14)26/h3-4,9-11,21,27H,5-8H2,1-2H3
• InChIKey: JCQROFIERURNOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.882349
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.0061017545
• LogD (pH = 7.4): 0.11062113
• Log P: 0.11249003
• 摩尔折射率: 99.8471 cm^3
• 极化性: 37.29573 Å^3
• 极化表面积: 100.35 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: -1.11
• LOG S: -2.24
• 极化表面积: 103.59 Å^2
• 可自由旋转的化学键: 2