2-ethyl-4-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-1-(propan-2-yl)piperazine

• ChemBase编号: 602078
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)N1CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)c1cnc2n(c1C)ncc2
• InChI: InChI=1S/C17H25N5O/c1-5-14-11-20(8-9-21(14)12(2)3)17(23)15-10-18-16-6-7-19-22(16)13(15)4/h6-7,10,12,14H,5,8-9,11H2,1-4H3
• InChIKey: VDMZEAYKEWLQMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-1-(propan-2-yl)piperazine
• IUPAC传统名: 2-ethyl-1-isopropyl-4-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}piperazine
• 别名: 6-[(3-ethyl-4-isopropylpiperazin-1-yl)carbonyl]-7-methylpyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.58770883
• LogD (pH = 7.4): 1.1478826
• Log P: 1.7101264
• 摩尔折射率: 101.9554 cm^3
• 极化性: 34.36128 Å^3
• 极化表面积: 53.74 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: 4
• 质子供体: 0
• Log P: 1.5
• LOG S: -2.78
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 3