6-methyl-2-({[1-(pyrazin-2-yl)piperidin-3-yl]amino}methyl)quinolin-4-ol

• ChemBase编号: 777815
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: N1(c2nccnc2)CC(NCc2nc3c(c(c2)O)cc(cc3)C)CCC1
• Canonical SMILES: Cc1ccc2c(c1)c(O)cc(n2)CNC1CCCN(C1)c1cnccn1
• InChI: InChI=1S/C20H23N5O/c1-14-4-5-18-17(9-14)19(26)10-16(24-18)11-23-15-3-2-8-25(13-15)20-12-21-6-7-22-20/h4-7,9-10,12,15,23H,2-3,8,11,13H2,1H3,(H,24,26)
• InChIKey: CVTDUCCXVAYHKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-({[1-(pyrazin-2-yl)piperidin-3-yl]amino}methyl)quinolin-4-ol
• IUPAC传统名: 6-methyl-2-({[1-(pyrazin-2-yl)piperidin-3-yl]amino}methyl)quinolin-4-ol
• 别名: 6-methyl-2-{[(1-pyrazin-2-ylpiperidin-3-yl)amino]methyl}quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.301341
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.09316696
• LogD (pH = 7.4): 1.8155804
• Log P: 2.5150192
• 摩尔折射率: 101.4557 cm^3
• 极化性: 40.10942 Å^3
• 极化表面积: 74.17 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: 2
• Log P: 2.81
• LOG S: -3.14
• 极化表面积: 74.17 Å^2
• 可自由旋转的化学键: 4