9-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 607343
• 分子式: C19H30N6
• 平均质量: 342.4817
• 单一同位素质量: 342.25319499
• SMILES: c12n(ncc1CN1CCC3(N(CCN(C3)C)C)CC1)c(cc(n2)C)C
• Canonical SMILES: CN1CCN(C2(C1)CCN(CC2)Cc1cnn2c1nc(C)cc2C)C
• InChI: InChI=1S/C19H30N6/c1-15-11-16(2)25-18(21-15)17(12-20-25)13-24-7-5-19(6-8-24)14-22(3)9-10-23(19)4/h11-12H,5-10,13-14H2,1-4H3
• InChIKey: VXEQQJIAWHYICW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 9-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane
• 别名: 9-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -5.136582
• LogD (pH = 7.4): -1.9563246
• Log P: 0.7229953
• 摩尔折射率: 113.4483 cm^3
• 极化性: 39.293415 Å^3
• 极化表面积: 39.91 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: 0
• Log P: 0.79
• LOG S: -1.36
• 极化表面积: 39.91 Å^2
• 可自由旋转的化学键: 2