4-{4-[(dimethylamino)methyl]thiophen-2-yl}-1-(pyridin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 830397
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: c12c(C(c3scc(c3)CN(C)C)CC(=O)N2)cnn1Cc1ccncc1
• Canonical SMILES: CN(Cc1csc(c1)C1CC(=O)Nc2c1cnn2Cc1ccncc1)C
• InChI: InChI=1S/C19H21N5OS/c1-23(2)10-14-7-17(26-12-14)15-8-18(25)22-19-16(15)9-21-24(19)11-13-3-5-20-6-4-13/h3-7,9,12,15H,8,10-11H2,1-2H3,(H,22,25)
• InChIKey: HFKGBVNKPVGGNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(dimethylamino)methyl]thiophen-2-yl}-1-(pyridin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-{4-[(dimethylamino)methyl]thiophen-2-yl}-1-(pyridin-4-ylmethyl)-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-{4-[(dimethylamino)methyl]-2-thienyl}-1-(pyridin-4-ylmethyl)-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 13.222078
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0943753
• LogD (pH = 7.4): 0.83719206
• Log P: 1.8156718
• 摩尔折射率: 114.9515 cm^3
• 极化性: 38.88086 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.13
• LOG S: -1.54
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5