2-methyl-6-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 500576
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: n12c(=O)c(C(=O)N3CC(CCc4c(C)cccc4)CCC3)c[nH]c1cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)[nH]cc(c2=O)C(=O)N1CCCC(C1)CCc1ccccc1C
• InChI: InChI=1S/C22H26N4O2/c1-15-6-3-4-8-18(15)10-9-17-7-5-11-25(14-17)21(27)19-13-23-20-12-16(2)24-26(20)22(19)28/h3-4,6,8,12-13,17,23H,5,7,9-11,14H2,1-2H3
• InChIKey: TZCOOMPNBXFYNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one
• IUPAC传统名: 2-methyl-6-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}-4H-pyrazolo[1,5-a]pyrimidin-7-one
• 别名: 2-methyl-6-({3-[2-(2-methylphenyl)ethyl]-1-piperidinyl}carbonyl)pyrazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 10.883651
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.216289
• LogD (pH = 7.4): 3.2161555
• Log P: 3.216291
• 摩尔折射率: 110.0601 cm^3
• 极化性: 41.137547 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 2.52
• LOG S: -4.11
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4