4-hydroxy-2-({[(1-methyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)amino}methyl)quinoline-6-carboxamide

• ChemBase编号: 704013
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c12c(nc(cc2O)CN(Cc2cn(nc2)C)CC(C)C)ccc(c1)C(=O)N
• Canonical SMILES: CC(CN(Cc1cc(O)c2c(n1)ccc(c2)C(=O)N)Cc1cnn(c1)C)C
• InChI: InChI=1S/C20H25N5O2/c1-13(2)9-25(11-14-8-22-24(3)10-14)12-16-7-19(26)17-6-15(20(21)27)4-5-18(17)23-16/h4-8,10,13H,9,11-12H2,1-3H3,(H2,21,27)(H,23,26)
• InChIKey: SSGCLPGNFKXUQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-2-({[(1-methyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)amino}methyl)quinoline-6-carboxamide
• IUPAC传统名: 4-hydroxy-2-{[(2-methylpropyl)[(1-methylpyrazol-4-yl)methyl]amino]methyl}quinoline-6-carboxamide
• 别名: 4-hydroxy-2-({isobutyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)quinoline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 9.62616
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.49291322
• LogD (pH = 7.4): 1.8998287
• Log P: 2.0974805
• 摩尔折射率: 116.3193 cm^3
• 极化性: 41.11088 Å^3
• 极化表面积: 97.27 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.01
• LOG S: -3.6
• 极化表面积: 97.27 Å^2
• 可自由旋转的化学键: 7