2-methyl-8-{1H-pyrazolo[3,4-b]pyridin-4-yl}-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase编号: 535875
• 分子式: C14H16N6O
• 平均质量: 284.31644
• 单一同位素质量: 284.13855916
• SMILES: C12(N=C(NC1=O)C)CCN(c1c3c([nH]nc3)ncc1)CC2
• Canonical SMILES: CC1=NC2(C(=O)N1)CCN(CC2)c1ccnc2c1cn[nH]2
• InChI: InChI=1S/C14H16N6O/c1-9-17-13(21)14(18-9)3-6-20(7-4-14)11-2-5-15-12-10(11)8-16-19-12/h2,5,8H,3-4,6-7H2,1H3,(H,15,16,19)(H,17,18,21)
• InChIKey: VPMLXPJWKXAAQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-{1H-pyrazolo[3,4-b]pyridin-4-yl}-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC传统名: 2-methyl-8-{1H-pyrazolo[3,4-b]pyridin-4-yl}-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• 别名: 2-methyl-8-(1H-pyrazolo[3,4-b]pyridin-4-yl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

理论计算性质

JChem

• Acid pKa: 10.184806
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.49381626
• LogD (pH = 7.4): -0.48594385
• Log P: -0.48508844
• 摩尔折射率: 78.2267 cm^3
• 极化性: 29.446068 Å^3
• 极化表面积: 86.27 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.12
• LOG S: -1.63
• 极化表面积: 86.27 Å^2
• 可自由旋转的化学键: 1