[(2-chloro-5,7-dimethylquinolin-3-yl)methyl](pyridin-3-ylmethyl)amine

• ChemBase编号: 62467
• 分子式: C18H18ClN3
• 平均质量: 311.80862
• 单一同位素质量: 311.11892527
• SMILES: n1c2c(cc(c1Cl)CNCc1cnccc1)c(cc(c2)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)nc(c(c2)CNCc1cccnc1)Cl
• InChI: InChI=1S/C18H18ClN3/c1-12-6-13(2)16-8-15(18(19)22-17(16)7-12)11-21-10-14-4-3-5-20-9-14/h3-9,21H,10-11H2,1-2H3
• InChIKey: JWPPQNXEZABRPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-chloro-5,7-dimethylquinolin-3-yl)methyl](pyridin-3-ylmethyl)amine
• IUPAC传统名: [(2-chloro-5,7-dimethylquinolin-3-yl)methyl](pyridin-3-ylmethyl)amine
• 别名: (2-Chloro-5,7-dimethyl-quinolin-3-ylmethyl)-pyridin-3-ylmethyl-amine

登记号

• MDL号: MFCD08898926
• PubChem SID: 162028206
• PubChem CID: 18524287

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7877156
• LogD (pH = 7.4): 3.5001285
• Log P: 4.047115
• 摩尔折射率: 91.6315 cm^3
• 极化性: 36.335114 Å^3
• 极化表面积: 37.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false