4-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 739207
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c12n(ncc1CN1CC3(N(CC1)C)CCC(=O)NCC3)c(cc(n2)C)C
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)Cc1cnn2c1nc(C)cc2C
• InChI: InChI=1S/C19H28N6O/c1-14-10-15(2)25-18(22-14)16(11-21-25)12-24-9-8-23(3)19(13-24)5-4-17(26)20-7-6-19/h10-11H,4-9,12-13H2,1-3H3,(H,20,26)
• InChIKey: JNMCKICGPZVSPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.201006
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1174068
• LogD (pH = 7.4): -1.505843
• Log P: 0.06478174
• 摩尔折射率: 112.8217 cm^3
• 极化性: 38.973843 Å^3
• 极化表面积: 65.77 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: 1
• Log P: -0.76
• LOG S: -2.46
• 极化表面积: 65.77 Å^2
• 可自由旋转的化学键: 2