2-methyl-8-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase编号: 481819
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: c1(n2c(nc(c1)c1ccccc1)ccn2)N1CCC2(N=C(NC2=O)C)CC1
• Canonical SMILES: CC1=NC2(C(=O)N1)CCN(CC2)c1cc(nc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C20H20N6O/c1-14-22-19(27)20(24-14)8-11-25(12-9-20)18-13-16(15-5-3-2-4-6-15)23-17-7-10-21-26(17)18/h2-7,10,13H,8-9,11-12H2,1H3,(H,22,24,27)
• InChIKey: JAUXWEIWGQGYLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC传统名: 2-methyl-8-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• 别名: 2-methyl-8-(5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

理论计算性质

JChem

• Acid pKa: 13.248343
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8362533
• LogD (pH = 7.4): 1.8440527
• Log P: 1.8441535
• 摩尔折射率: 112.149 cm^3
• 极化性: 39.681496 Å^3
• 极化表面积: 74.89 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: 1.77
• LOG S: -3.34
• 极化表面积: 74.89 Å^2
• 可自由旋转的化学键: 2