2-[(5-{5-[(2,6-dimethylpiperidin-4-yl)sulfonyl]-2-ethoxyphenyl}-1-methyl-3-propyl-1H-pyrazolo[4,3-d]pyrimidin-7-yl)oxy]-N-methyl-N-nitroso-1,3-thiazol-5-amine

• ChemBase编号: 128627
• 分子式: C28H36N8O5S2
• 平均质量: 628.76604
• 单一同位素质量: 628.22500829
• SMILES: CCCc1nn(C)c2c1nc(nc2Oc1ncc(N(C)N=O)s1)c1cc(ccc1OCC)S(=O)(=O)C1CC(C)NC(C)C1
• Canonical SMILES: CCCc1nn(c2c1nc(nc2Oc1ncc(s1)N(N=O)C)c1cc(ccc1OCC)S(=O)(=O)C1CC(C)NC(C1)C)C
• InChI: InChI=1S/C28H36N8O5S2/c1-7-9-21-24-25(36(6)33-21)27(41-28-29-15-23(42-28)35(5)34-37)32-26(31-24)20-14-18(10-11-22(20)40-8-2)43(38,39)19-12-16(3)30-17(4)13-19/h10-11,14-17,19,30H,7-9,12-13H2,1-6H3
• InChIKey: BNIFBESUYAAZKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-{5-[(2,6-dimethylpiperidin-4-yl)sulfonyl]-2-ethoxyphenyl}-1-methyl-3-propyl-1H-pyrazolo[4,3-d]pyrimidin-7-yl)oxy]-N-methyl-N-nitroso-1,3-thiazol-5-amine
• IUPAC传统名: nitrosoprodenafil
• 别名: Nitrosoprodenafil

登记号

• PubChem SID: 162222934
• PubChem CID: 71308247
• 维基百科标题: Nitrosoprodenafil

理论计算性质

• Acid pKa: 19.69374
• 质子受体: 9
• 质子供体: 1
• LogD (pH = 5.5): 1.0325336
• LogD (pH = 7.4): 2.387768
• Log P: 4.2591014
• 摩尔折射率: 185.0213 cm^3
• 极化性: 64.7444 Å^3
• 极化表面积: 153.79 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false