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

• ChemBase编号: 784287
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n12c(=O)c(C(=O)N3CC(Nc4ccccc4)CCC3)c[nH]c1cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)[nH]cc(c2=O)C(=O)N1CCCC(C1)Nc1ccccc1
• InChI: InChI=1S/C19H21N5O2/c1-13-10-17-20-11-16(19(26)24(17)22-13)18(25)23-9-5-8-15(12-23)21-14-6-3-2-4-7-14/h2-4,6-7,10-11,15,20-21H,5,8-9,12H2,1H3
• InChIKey: LTBWEPCVDCPBNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.883068
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.163287
• LogD (pH = 7.4): 1.203971
• Log P: 1.2046529
• 摩尔折射率: 100.6023 cm^3
• 极化性: 36.920967 Å^3
• 极化表面积: 79.26 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: 3
• 质子供体: 2
• Log P: 0.27
• LOG S: -3.3
• 极化表面积: 82.5 Å^2
• 可自由旋转的化学键: 3