5,8-dimethyl-2-({[1-(pyrazin-2-yl)propan-2-yl]amino}methyl)quinolin-4-ol

• ChemBase编号: 533366
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c12c(c(cc(n1)CNC(Cc1nccnc1)C)O)c(ccc2C)C
• Canonical SMILES: CC(Cc1cnccn1)NCc1cc(O)c2c(n1)c(C)ccc2C
• InChI: InChI=1S/C19H22N4O/c1-12-4-5-13(2)19-18(12)17(24)9-16(23-19)11-22-14(3)8-15-10-20-6-7-21-15/h4-7,9-10,14,22H,8,11H2,1-3H3,(H,23,24)
• InChIKey: LFOXNFJKCBXCIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,8-dimethyl-2-({[1-(pyrazin-2-yl)propan-2-yl]amino}methyl)quinolin-4-ol
• IUPAC传统名: 5,8-dimethyl-2-({[1-(pyrazin-2-yl)propan-2-yl]amino}methyl)quinolin-4-ol
• 别名: 5,8-dimethyl-2-{[(1-methyl-2-pyrazin-2-ylethyl)amino]methyl}quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.413576
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.005430142
• LogD (pH = 7.4): 1.7314844
• Log P: 2.5181866
• 摩尔折射率: 93.6632 cm^3
• 极化性: 37.71674 Å^3
• 极化表面积: 70.93 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: 5
• 质子供体: 2
• Log P: 2.58
• LOG S: -2.75
• 极化表面积: 70.93 Å^2
• 可自由旋转的化学键: 5