N5-[(2-benzyl-1,3-thiazol-4-yl)methyl]-1-(cyclohexylmethyl)-N3,N3-dimethyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 851262
• 分子式: C27H32N4O3S
• 平均质量: 492.63298
• 单一同位素质量: 492.2195119
• SMILES: c1(c(=O)c(cn(c1)CC1CCCCC1)C(=O)NCc1nc(sc1)Cc1ccccc1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1cn(CC2CCCCC2)cc(c1=O)C(=O)NCc1csc(n1)Cc1ccccc1)C
• InChI: InChI=1S/C27H32N4O3S/c1-30(2)27(34)23-17-31(15-20-11-7-4-8-12-20)16-22(25(23)32)26(33)28-14-21-18-35-24(29-21)13-19-9-5-3-6-10-19/h3,5-6,9-10,16-18,20H,4,7-8,11-15H2,1-2H3,(H,28,33)
• InChIKey: YXLHATMRQGXXPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5-[(2-benzyl-1,3-thiazol-4-yl)methyl]-1-(cyclohexylmethyl)-N3,N3-dimethyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N5-[(2-benzyl-1,3-thiazol-4-yl)methyl]-1-(cyclohexylmethyl)-N3,N3-dimethyl-4-oxopyridine-3,5-dicarboxamide
• 别名: N'-[(2-benzyl-1,3-thiazol-4-yl)methyl]-1-(cyclohexylmethyl)-N,N-dimethyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 13.480124
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4244525
• LogD (pH = 7.4): 3.424849
• Log P: 3.4248543
• 摩尔折射率: 137.6006 cm^3
• 极化性: 52.45788 Å^3
• 极化表面积: 82.61 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: 2.05
• LOG S: -6.78
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 8