(4aR)-3-[4-(dimethylamino)phenyl]-4a-(1H-indol-3-yl)-6,8-dimethyl-2H,4aH,5H,6H,7H,8H-pyrimido[5,4-e][1,2,4]triazine-5,7-dione

• ChemBase编号: 181421
• 分子式: C23H23N7O2
• 平均质量: 429.47442
• 单一同位素质量: 429.19132301
• SMILES: [C@]12(C(=NNC(=N2)c2ccc(N(C)C)cc2)N(C(=O)N(C1=O)C)C)c1c[nH]c2c1cccc2
• Canonical SMILES: O=C1N(C)C(=O)[C@]2(C(=NNC(=N2)c2ccc(cc2)N(C)C)N1C)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H23N7O2/c1-28(2)15-11-9-14(10-12-15)19-25-23(17-13-24-18-8-6-5-7-16(17)18)20(27-26-19)29(3)22(32)30(4)21(23)31/h5-13,24H,1-4H3,(H,25,26)/t23-/m1/s1
• InChIKey: SZRGHBVMZDDBEE-HSZRJFAPSA-N

名称和登记号

名称

• IUPAC标准名: (4aR)-3-[4-(dimethylamino)phenyl]-4a-(1H-indol-3-yl)-6,8-dimethyl-2H,4aH,5H,6H,7H,8H-pyrimido[5,4-e][1,2,4]triazine-5,7-dione
• IUPAC传统名: (4aR)-3-[4-(dimethylamino)phenyl]-4a-(1H-indol-3-yl)-6,8-dimethyl-2H-pyrimido[5,4-e][1,2,4]triazine-5,7-dione

登记号

• PubChem SID: 164237331
• PubChem CID: 6575351

理论计算性质

• Acid pKa: 15.574252
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.5939996
• LogD (pH = 7.4): 2.62232
• Log P: 2.6226888
• 摩尔折射率: 132.0997 cm^3
• 极化性: 46.36492 Å^3
• 极化表面积: 96.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds