6-methyl-N-[(1S,2R)-2-[(propan-2-yl)amino]cyclobutyl]-2-(pyridin-3-yl)quinoline-4-carboxamide

• ChemBase编号: 637310
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: c1(C(=O)N[C@@H]2[C@H](NC(C)C)CC2)c2c(nc(c1)c1cnccc1)ccc(c2)C
• Canonical SMILES: CC(N[C@@H]1CC[C@@H]1NC(=O)c1cc(nc2c1cc(C)cc2)c1cccnc1)C
• InChI: InChI=1S/C23H26N4O/c1-14(2)25-20-8-9-21(20)27-23(28)18-12-22(16-5-4-10-24-13-16)26-19-7-6-15(3)11-17(18)19/h4-7,10-14,20-21,25H,8-9H2,1-3H3,(H,27,28)/t20-,21+/m1/s1
• InChIKey: BHDQJYZNKWEGTP-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-[(1S,2R)-2-[(propan-2-yl)amino]cyclobutyl]-2-(pyridin-3-yl)quinoline-4-carboxamide
• IUPAC传统名: N-[(1S,2R)-2-(isopropylamino)cyclobutyl]-6-methyl-2-(pyridin-3-yl)quinoline-4-carboxamide
• 别名: N-[(1S*,2R*)-2-(isopropylamino)cyclobutyl]-6-methyl-2-(3-pyridinyl)-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.423612
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.24790098
• LogD (pH = 7.4): 1.2117556
• Log P: 3.4683526
• 摩尔折射率: 110.3761 cm^3
• 极化性: 45.37536 Å^3
• 极化表面积: 66.91 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: 2.47
• LOG S: -4.04
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5