2-tert-butyl-8-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase编号: 717410
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)N1CCC2(N=C(NC2=O)C(C)(C)C)CC1)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2C)C(=O)N1CCC2(CC1)N=C(NC2=O)C(C)(C)C
• InChI: InChI=1S/C20H26N6O2/c1-12-10-15-21-14(11-13(2)26(15)24-12)16(27)25-8-6-20(7-9-25)18(28)22-17(23-20)19(3,4)5/h10-11H,6-9H2,1-5H3,(H,22,23,28)
• InChIKey: FYZCPJKEGJLSBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.160385
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4248383
• LogD (pH = 7.4): 1.4280124
• Log P: 1.4280537
• 摩尔折射率: 115.6463 cm^3
• 极化性: 39.52938 Å^3
• 极化表面积: 91.96 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: 1
• Log P: -1.07
• LOG S: -2.39
• 极化表面积: 91.96 Å^2
• 可自由旋转的化学键: 2