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

• ChemBase编号: 227340
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(Nc2cc(C(=O)NC[C@H]3[C@@H]4N(CCC3)CCCC4)ccc2)ncccn1
• Canonical SMILES: O=C(c1cccc(c1)Nc1ncccn1)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H27N5O/c27-20(24-15-17-7-4-13-26-12-2-1-9-19(17)26)16-6-3-8-18(14-16)25-21-22-10-5-11-23-21/h3,5-6,8,10-11,14,17,19H,1-2,4,7,9,12-13,15H2,(H,24,27)(H,22,23,25)/t17-,19+/m0/s1
• InChIKey: KBQSCXATVVYCNF-PKOBYXMFSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164283250
• PubChem CID: 71754468

理论计算性质

• Acid pKa: 12.746412
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.686215
• LogD (pH = 7.4): 0.6479235
• Log P: 2.6818604
• 摩尔折射率: 107.1121 cm^3
• 极化性: 40.584373 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