3-butyl-1-methyl-4-{2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}piperazin-2-one

• ChemBase编号: 733211
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c12c(C(=O)N3C(C(=O)N(CC3)C)CCCC)c(nn1c(cc(n2)C)C)C
• Canonical SMILES: CCCCC1C(=O)N(C)CCN1C(=O)c1c(C)nn2c1nc(C)cc2C
• InChI: InChI=1S/C19H27N5O2/c1-6-7-8-15-18(25)22(5)9-10-23(15)19(26)16-14(4)21-24-13(3)11-12(2)20-17(16)24/h11,15H,6-10H2,1-5H3
• InChIKey: AZKKSZZFRNQYET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-1-methyl-4-{2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}piperazin-2-one
• IUPAC传统名: 3-butyl-1-methyl-4-{2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}piperazin-2-one
• 别名: 3-butyl-1-methyl-4-[(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-3-yl)carbonyl]-2-piperazinone

理论计算性质

JChem

• LogD (pH = 7.4): 1.3405579
• Log P: 1.3405585
• 摩尔折射率: 110.9292 cm^3
• 极化性: 37.598022 Å^3
• 极化表面积: 70.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 19.088861
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3405066

Provided by Chembridge

• Log P: 0.17
• LOG S: -3.26
• 极化表面积: 70.81 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0