2-methyl-7-{2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}-2,7-diazaspiro[4.4]nonane

• ChemBase编号: 860890
• 分子式: C21H25N5
• 平均质量: 347.4567
• 单一同位素质量: 347.21099583
• SMILES: n12c(cc(nc1cc(n2)C)c1ccccc1)N1CC2(CN(CC2)C)CC1
• Canonical SMILES: CN1CCC2(C1)CCN(C2)c1cc(nc2n1nc(c2)C)c1ccccc1
• InChI: InChI=1S/C21H25N5/c1-16-12-19-22-18(17-6-4-3-5-7-17)13-20(26(19)23-16)25-11-9-21(15-25)8-10-24(2)14-21/h3-7,12-13H,8-11,14-15H2,1-2H3
• InChIKey: KZNXQXJAMQGUKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-7-{2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}-2,7-diazaspiro[4.4]nonane
• IUPAC传统名: 2-methyl-7-{2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}-2,7-diazaspiro[4.4]nonane
• 别名: 2-methyl-7-(7-methyl-2,7-diazaspiro[4.4]non-2-yl)-5-phenylpyrazolo[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): -0.12424427
• LogD (pH = 7.4): 1.4270744
• Log P: 3.117967
• 摩尔折射率: 114.9918 cm^3
• 极化性: 41.07619 Å^3
• 极化表面积: 36.67 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: 3
• 质子供体: 0
• Log P: 3.04
• LOG S: -3.32
• 极化表面积: 36.67 Å^2
• 可自由旋转的化学键: 2