6,8-dimethyl-2-({[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]amino}methyl)quinolin-4-ol

• ChemBase编号: 487096
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: n1c(n[nH]c1C)CNCc1nc2c(c(c1)O)cc(cc2C)C
• Canonical SMILES: Cc1[nH]nc(n1)CNCc1cc(O)c2c(n1)c(C)cc(c2)C
• InChI: InChI=1S/C16H19N5O/c1-9-4-10(2)16-13(5-9)14(22)6-12(19-16)7-17-8-15-18-11(3)20-21-15/h4-6,17H,7-8H2,1-3H3,(H,19,22)(H,18,20,21)
• InChIKey: RDDDMPUTFUUQHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,8-dimethyl-2-({[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]amino}methyl)quinolin-4-ol
• IUPAC传统名: 6,8-dimethyl-2-({[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]amino}methyl)quinolin-4-ol
• 别名: 6,8-dimethyl-2-({[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]amino}methyl)quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.033618
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.350406
• LogD (pH = 7.4): 2.5853426
• Log P: 2.5993109
• 摩尔折射率: 86.1939 cm^3
• 极化性: 33.56389 Å^3
• 极化表面积: 86.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.28
• LOG S: -2.31
• 极化表面积: 86.72 Å^2
• 可自由旋转的化学键: 4