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

• ChemBase编号: 480382
• 分子式: C27H30N4O3S
• 平均质量: 490.6171
• 单一同位素质量: 490.20386184
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NCc1nc(sc1)Cc1ccccc1)C(=O)NC1CCCCC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NC1CCCCC1)C1CC1)NCc1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C27H30N4O3S/c32-25-22(26(33)28-14-20-17-35-24(29-20)13-18-7-3-1-4-8-18)15-31(21-11-12-21)16-23(25)27(34)30-19-9-5-2-6-10-19/h1,3-4,7-8,15-17,19,21H,2,5-6,9-14H2,(H,28,33)(H,30,34)
• InChIKey: MRCBXHLPTIZXNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.333372
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.3513281
• LogD (pH = 7.4): 3.3517246
• Log P: 3.35173
• 摩尔折射率: 135.1843 cm^3
• 极化性: 51.734802 Å^3
• 极化表面积: 91.4 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: 2
• Log P: 2.09
• LOG S: -7.04
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 8