5,6,7,8-tetrahydro-2,6-naphthyridin-1-amine

• ChemBase编号: 178301
• 分子式: C8H11N3
• 平均质量: 149.19304
• 单一同位素质量: 149.09529737
• SMILES: C1NCc2c(C1)c(ncc2)N
• Canonical SMILES: Nc1nccc2c1CCNC2
• InChI: InChI=1S/C8H11N3/c9-8-7-2-3-10-5-6(7)1-4-11-8/h1,4,10H,2-3,5H2,(H2,9,11)
• InChIKey: ZLWGOPUDEVCLQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6,7,8-tetrahydro-2,6-naphthyridin-1-amine
• IUPAC传统名: 5,6,7,8-tetrahydro-2,6-naphthyridin-1-amine
• 别名: 5,6,7,8-Tetrahydro-[2,6]naphthyridin-1-amine; 5,6,7,8-Tetrahydro-2,6-naphthyridin-1-amine

登记号

• CAS号: 601515-40-6
• PubChem SID: 164234211
• PubChem CID: 22335284

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.0456762
• LogD (pH = 7.4): -1.5530663
• Log P: 0.1193423
• 摩尔折射率: 45.4726 cm^3
• 极化性: 16.808596 Å^3
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - T294130

Used in the synthesis of substituted 2-amino-4-quinazolinones via (ortho-fluorobenzoyl)guanidines.

参考文献

• Deetz, M., et al.: Tetrahedron Lett., 42, 1851 (2001)