(4S)-7-(dimethylamino)-12-methyl-4-(prop-2-en-1-yl)-2,6,8-triazatricyclo[7.4.0.0^{2,6}]trideca-1(13),7,9,11-tetraene-3,5-dione

• ChemBase编号: 5051
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: C1(=O)[C@@H](C(=O)n2c(nc3ccc(cc3n12)C)N(C)C)CC=C
• Canonical SMILES: C=CC[C@@H]1C(=O)n2n(C1=O)c1cc(C)ccc1nc2N(C)C
• InChI: InChI=1S/C16H18N4O2/c1-5-6-11-14(21)19-13-9-10(2)7-8-12(13)17-16(18(3)4)20(19)15(11)22/h5,7-9,11H,1,6H2,2-4H3/t11-/m0/s1
• InChIKey: WOIIIUDZSOLAIW-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: (4S)-7-(dimethylamino)-12-methyl-4-(prop-2-en-1-yl)-2,6,8-triazatricyclo[7.4.0.0^{2,6}]trideca-1(13),7,9,11-tetraene-3,5-dione
• IUPAC传统名: (4S)-7-(dimethylamino)-12-methyl-4-(prop-2-en-1-yl)-2,6,8-triazatricyclo[7.4.0.0^{2,6}]trideca-1(13),7,9,11-tetraene-3,5-dione
• 别名: AZAPROPAZONE

登记号

• PubChem SID: 160968482; 99443873
• PubChem CID: 46937068

理论计算性质

JChem

• Acid pKa: 0.51580477
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0737298
• LogD (pH = 7.4): 1.8600751
• Log P: 2.077052
• 摩尔折射率: 85.6899 cm^3
• 极化性: 31.223566 Å^3
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.92
• LOG S: -2.67
• 溶解度: 6.41e-01 g/l

详细说明

DrugBank - DB07402

Drug information: experimental