N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide

• ChemBase编号: 228163
• 分子式: C23H31N5O
• 平均质量: 393.52514
• 单一同位素质量: 393.25286064
• SMILES: c1(nc(cc(n1)C)C)Nc1cc(C(=O)NC[C@H]2[C@@H]3N(CCC2)CCCC3)ccc1
• Canonical SMILES: Cc1cc(C)nc(n1)Nc1cccc(c1)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C23H31N5O/c1-16-13-17(2)26-23(25-16)27-20-9-5-7-18(14-20)22(29)24-15-19-8-6-12-28-11-4-3-10-21(19)28/h5,7,9,13-14,19,21H,3-4,6,8,10-12,15H2,1-2H3,(H,24,29)(H,25,26,27)/t19-,21+/m0/s1
• InChIKey: DHPJAIAGVCMRQQ-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide

登记号

• PubChem SID: 164284073
• PubChem CID: 71755279

理论计算性质

• Acid pKa: 13.016249
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4353141
• LogD (pH = 7.4): 0.9105147
• Log P: 2.9446008
• 摩尔折射率: 116.2951 cm^3
• 极化性: 44.11212 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5
• 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