5-(pyrimidin-5-yl)-N-(quinolin-4-ylmethyl)pyridin-3-amine

• ChemBase编号: 174208
• 分子式: C19H15N5
• 平均质量: 313.3559
• 单一同位素质量: 313.13274551
• SMILES: c1cc2c(cc1)c(ccn2)CNc1cncc(c1)c1cncnc1
• Canonical SMILES: c1ncc(cn1)c1cncc(c1)NCc1ccnc2c1cccc2
• InChI: InChI=1S/C19H15N5/c1-2-4-19-18(3-1)14(5-6-23-19)11-24-17-7-15(8-20-12-17)16-9-21-13-22-10-16/h1-10,12-13,24H,11H2
• InChIKey: XJXZVPYGJYNXLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(pyrimidin-5-yl)-N-(quinolin-4-ylmethyl)pyridin-3-amine
• IUPAC传统名: 5-(pyrimidin-5-yl)-N-(quinolin-4-ylmethyl)pyridin-3-amine
• 别名: N-[5-(5-Pyrimidinyl)-3-pyridinyl]-4-quinolinemethanamine; 3-(4-Methylquinolinylamino)-5-(3-pyrimidinyl)pyridine

登记号

• CAS号: 1076198-59-8
• PubChem SID: 164230118
• PubChem CID: 29984326

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7309104
• LogD (pH = 7.4): 1.83278
• Log P: 1.8341943
• 摩尔折射率: 94.4293 cm^3
• 极化性: 37.887447 Å^3
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true