7-[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase编号: 713341
• 分子式: C15H16N6O2
• 平均质量: 312.32654
• 单一同位素质量: 312.13347378
• SMILES: C12(C(=O)NC(=O)C1)CN(c1nc(nc(n3nccc3)c1)C)CC2
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)c1nc(C)nc(c1)n1cccn1
• InChI: InChI=1S/C15H16N6O2/c1-10-17-11(7-12(18-10)21-5-2-4-16-21)20-6-3-15(9-20)8-13(22)19-14(15)23/h2,4-5,7H,3,6,8-9H2,1H3,(H,19,22,23)
• InChIKey: DUDYRWRIYMAYDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC传统名: 7-[2-methyl-6-(pyrazol-1-yl)pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-1,3-dione
• 别名: 7-[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-1,3-dione

理论计算性质

JChem

• Acid pKa: 10.11043
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.2539693
• LogD (pH = 7.4): 0.8567224
• Log P: 0.93302697
• 摩尔折射率: 83.9027 cm^3
• 极化性: 30.641296 Å^3
• 极化表面积: 93.01 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: 0.24
• LOG S: -2.42
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 2