N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-N,1-dimethyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 575915
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: c12c(nc(nc1N(CCc1nc3c([nH]1)ccc(c3)OC)C)CCC)n(nc2)C
• Canonical SMILES: CCCc1nc(N(CCc2nc3c([nH]2)ccc(c3)OC)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C20H25N7O/c1-5-6-17-24-19(14-12-21-27(3)20(14)25-17)26(2)10-9-18-22-15-8-7-13(28-4)11-16(15)23-18/h7-8,11-12H,5-6,9-10H2,1-4H3,(H,22,23)
• InChIKey: COBUURSWOQWXAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-N,1-dimethyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-N,1-dimethyl-6-propylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[2-(5-methoxy-1H-benzimidazol-2-yl)ethyl]-N,1-dimethyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 12.76136
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4271545
• LogD (pH = 7.4): 3.4054816
• Log P: 3.458043
• 摩尔折射率: 120.5131 cm^3
• 极化性: 42.40699 Å^3
• 极化表面积: 84.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.63
• LOG S: -6.46
• 极化表面积: 84.75 Å^2
• 可自由旋转的化学键: 7