N-(9H-fluoren-9-yl)-6-({methyl[1-(trimethyl-1H-pyrazol-4-yl)ethyl]amino}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 675519
• 分子式: C29H31N5O2
• 平均质量: 481.58874
• 单一同位素质量: 481.24777526
• SMILES: c1(c(nn(c1C)C)C)C(N(Cc1[nH]c(=O)c(C(=O)NC2c3c(c4c2cccc4)cccc3)cc1)C)C
• Canonical SMILES: CN(C(c1c(C)nn(c1C)C)C)Cc1ccc(c(=O)[nH]1)C(=O)NC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C29H31N5O2/c1-17-26(19(3)34(5)32-17)18(2)33(4)16-20-14-15-25(28(35)30-20)29(36)31-27-23-12-8-6-10-21(23)22-11-7-9-13-24(22)27/h6-15,18,27H,16H2,1-5H3,(H,30,35)(H,31,36)
• InChIKey: GXSVFLIGMVSSEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(9H-fluoren-9-yl)-6-({methyl[1-(trimethyl-1H-pyrazol-4-yl)ethyl]amino}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(9H-fluoren-9-yl)-6-({methyl[1-(trimethylpyrazol-4-yl)ethyl]amino}methyl)-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-9H-fluoren-9-yl-6-({methyl[1-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethyl]amino}methyl)-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.166045
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2477752
• LogD (pH = 7.4): 2.7467866
• Log P: 2.9672801
• 摩尔折射率: 155.5777 cm^3
• 极化性: 55.230385 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.85
• LOG S: -6.67
• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 6