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

• ChemBase编号: 447932
• 分子式: C26H24N4O2S
• 平均质量: 456.55936
• 单一同位素质量: 456.16199703
• SMILES: c1(c(=O)[nH]c(cc1)CN(Cc1nc(sc1)C)C)C(=O)NC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: CN(Cc1ccc(c(=O)[nH]1)C(=O)NC1c2ccccc2c2c1cccc2)Cc1csc(n1)C
• InChI: InChI=1S/C26H24N4O2S/c1-16-27-18(15-33-16)14-30(2)13-17-11-12-23(25(31)28-17)26(32)29-24-21-9-5-3-7-19(21)20-8-4-6-10-22(20)24/h3-12,15,24H,13-14H2,1-2H3,(H,28,31)(H,29,32)
• InChIKey: KQAGYEWFRAYJJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.165669
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2057185
• LogD (pH = 7.4): 2.644743
• Log P: 2.6552432
• 摩尔折射率: 131.6412 cm^3
• 极化性: 50.81206 Å^3
• 极化表面积: 74.33 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: 4
• 质子供体: 2
• Log P: 2.08
• LOG S: -5.81
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6