4-(heptan-3-yl)-3-methyl-1-(9H-purin-6-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 226114
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: n1(c2c(c(n1)C)C(CC(=O)N2)C(CC)CCCC)c1c2c([nH]cn2)ncn1
• Canonical SMILES: CCCCC(C1CC(=O)Nc2c1c(C)nn2c1ncnc2c1nc[nH]2)CC
• InChI: InChI=1S/C19H25N7O/c1-4-6-7-12(5-2)13-8-14(27)24-18-15(13)11(3)25-26(18)19-16-17(21-9-20-16)22-10-23-19/h9-10,12-13H,4-8H2,1-3H3,(H,24,27)(H,20,21,22,23)
• InChIKey: GEGLQFBTPHFMJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(heptan-3-yl)-3-methyl-1-(9H-purin-6-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-(heptan-3-yl)-3-methyl-1-(9H-purin-6-yl)-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one

登记号

• PubChem SID: 164282024
• PubChem CID: 71296666

理论计算性质

• Acid pKa: 9.410031
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9444556
• LogD (pH = 7.4): 2.940849
• Log P: 2.9446476
• 摩尔折射率: 104.3355 cm^3
• 极化性: 39.271893 Å^3
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds