2-fluoro-N-({6-methyl-2-[methyl(1H-pyrazol-5-ylmethyl)amino]quinolin-3-yl}methyl)-N-(oxolan-2-ylmethyl)benzamide

• ChemBase编号: 438528
• 分子式: C28H30FN5O2
• 平均质量: 487.5685032
• 单一同位素质量: 487.23835345
• SMILES: c1(c(nc2c(c1)cc(cc2)C)N(Cc1[nH]ncc1)C)CN(C(=O)c1c(F)cccc1)CC1OCCC1
• Canonical SMILES: Cc1ccc2c(c1)cc(c(n2)N(Cc1[nH]ncc1)C)CN(C(=O)c1ccccc1F)CC1CCCO1
• InChI: InChI=1S/C28H30FN5O2/c1-19-9-10-26-20(14-19)15-21(27(31-26)33(2)17-22-11-12-30-32-22)16-34(18-23-6-5-13-36-23)28(35)24-7-3-4-8-25(24)29/h3-4,7-12,14-15,23H,5-6,13,16-18H2,1-2H3,(H,30,32)
• InChIKey: KKWANXSRCBJTQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-({6-methyl-2-[methyl(1H-pyrazol-5-ylmethyl)amino]quinolin-3-yl}methyl)-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: 2-fluoro-N-({6-methyl-2-[methyl(2H-pyrazol-3-ylmethyl)amino]quinolin-3-yl}methyl)-N-(oxolan-2-ylmethyl)benzamide
• 别名: 2-fluoro-N-({6-methyl-2-[methyl(1H-pyrazol-5-ylmethyl)amino]-3-quinolinyl}methyl)-N-(tetrahydro-2-furanylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 12.976671
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.5251803
• LogD (pH = 7.4): 4.872282
• Log P: 4.879238
• 摩尔折射率: 139.8956 cm^3
• 极化性: 53.006184 Å^3
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.11
• LOG S: -6.86
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 8