6-fluoro-2-({[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]amino}methyl)quinolin-4-ol

• ChemBase编号: 633691
• 分子式: C18H21FN4O
• 平均质量: 328.3839432
• 单一同位素质量: 328.16993953
• SMILES: c1(n(ccn1)C)C(NCc1nc2c(c(c1)O)cc(cc2)F)C(C)C
• Canonical SMILES: CC(C(c1nccn1C)NCc1cc(O)c2c(n1)ccc(c2)F)C
• InChI: InChI=1S/C18H21FN4O/c1-11(2)17(18-20-6-7-23(18)3)21-10-13-9-16(24)14-8-12(19)4-5-15(14)22-13/h4-9,11,17,21H,10H2,1-3H3,(H,22,24)
• InChIKey: FNJPRYYNULGCFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-({[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]amino}methyl)quinolin-4-ol
• IUPAC传统名: 6-fluoro-2-({[2-methyl-1-(1-methylimidazol-2-yl)propyl]amino}methyl)quinolin-4-ol
• 别名: 6-fluoro-2-({[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]amino}methyl)quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.945491
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9647516
• LogD (pH = 7.4): 2.9073617
• Log P: 2.968963
• 摩尔折射率: 90.183 cm^3
• 极化性: 36.090725 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.01
• LOG S: -3.16
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5