1'-[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one

• ChemBase编号: 642838
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: C12(C(=O)Nc3c1cccc3)CN(c1nc(nc(n3nccc3)c1)C)CCC2
• Canonical SMILES: Cc1nc(cc(n1)n1cccn1)N1CCCC2(C1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C20H20N6O/c1-14-22-17(12-18(23-14)26-11-5-9-21-26)25-10-4-8-20(13-25)15-6-2-3-7-16(15)24-19(20)27/h2-3,5-7,9,11-12H,4,8,10,13H2,1H3,(H,24,27)
• InChIKey: PKPFXVILJWKTLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one
• IUPAC传统名: 1'-[2-methyl-6-(pyrazol-1-yl)pyrimidin-4-yl]-1H-spiro[indole-3,3'-piperidine]-2-one
• 别名: 1'-[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]spiro[indole-3,3'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.179168
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2911155
• LogD (pH = 7.4): 3.4020503
• Log P: 3.4770858
• 摩尔折射率: 105.8072 cm^3
• 极化性: 38.230476 Å^3
• 极化表面积: 75.94 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: 1
• Log P: 2.89
• LOG S: -4.3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 2