3-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-7,11-dimethyl-3,7,11-triazaspiro[5.6]dodecane

• ChemBase编号: 789741
• 分子式: C21H34N6
• 平均质量: 370.53486
• 单一同位素质量: 370.28449512
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCC2(N(CCCN(C2)C)C)CC1)CC
• Canonical SMILES: CCc1cc(N2CCC3(CC2)CN(C)CCCN3C)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C21H34N6/c1-6-18-14-19(27-20(22-18)16(2)17(3)23-27)26-12-8-21(9-13-26)15-24(4)10-7-11-25(21)5/h14H,6-13,15H2,1-5H3
• InChIKey: LTSDJFPRHIGDGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-7,11-dimethyl-3,7,11-triazaspiro[5.6]dodecane
• IUPAC传统名: 3-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-7,11-dimethyl-3,7,11-triazaspiro[5.6]dodecane
• 别名: 3-(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)-7,11-dimethyl-3,7,11-triazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.8840134
• LogD (pH = 7.4): -0.5063839
• Log P: 2.1846592
• 摩尔折射率: 122.5628 cm^3
• 极化性: 42.50391 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: 4
• 质子供体: 0
• Log P: 2.97
• LOG S: -3.43
• 极化表面积: 39.91 Å^2
• 可自由旋转的化学键: 2