4-(dimethylamino)-N-{6-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyridin-3-yl}benzamide

• ChemBase编号: 225020
• 分子式: C25H27N5O2
• 平均质量: 429.51418
• 单一同位素质量: 429.21647513
• SMILES: n12c([C@@H]3CN(c4ncc(NC(=O)c5ccc(N(C)C)cc5)cc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CN(c1ccc(cc1)C(=O)Nc1ccc(nc1)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)C
• InChI: InChI=1S/C25H27N5O2/c1-28(2)21-9-6-18(7-10-21)25(32)27-20-8-11-23(26-13-20)29-14-17-12-19(16-29)22-4-3-5-24(31)30(22)15-17/h3-11,13,17,19H,12,14-16H2,1-2H3,(H,27,32)
• InChIKey: AFKHLFHMJFWYQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(dimethylamino)-N-{6-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]pyridin-3-yl}benzamide
• IUPAC传统名: 4-(dimethylamino)-N-{6-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]pyridin-3-yl}benzamide

登记号

• PubChem SID: 164280930
• PubChem CID: 52905589

理论计算性质

• Acid pKa: 12.250325
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.284795
• LogD (pH = 7.4): 2.565641
• Log P: 2.5710282
• 摩尔折射率: 130.8402 cm^3
• 极化性: 46.795536 Å^3
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 4
• 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