N-[3-(dimethylamino)propyl]-2-[4-(4-formamido-1-methyl-1H-pyrrole-2-amido)-1-methyl-1H-pyrrole-2-amido]-5-(propan-2-yl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 2041
• 分子式: C25H34N8O4S
• 平均质量: 542.65366
• 单一同位素质量: 542.24237261
• SMILES: CC(C)c1c(nc(NC(=O)c2cc(NC(=O)c3cc(NC=O)cn3C)cn2C)s1)C(=O)NCCCN(C)C
• Canonical SMILES: O=CNc1cc(n(c1)C)C(=O)Nc1cc(n(c1)C)C(=O)Nc1nc(c(s1)C(C)C)C(=O)NCCCN(C)C
• InChI: InChI=1S/C25H34N8O4S/c1-15(2)21-20(24(37)26-8-7-9-31(3)4)29-25(38-21)30-23(36)19-11-17(13-33(19)6)28-22(35)18-10-16(27-14-34)12-32(18)5/h10-15H,7-9H2,1-6H3,(H,26,37)(H,27,34)(H,28,35)(H,29,30,36)
• InChIKey: VDYCDKRATGWFDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylamino)propyl]-2-[4-(4-formamido-1-methyl-1H-pyrrole-2-amido)-1-methyl-1H-pyrrole-2-amido]-5-(propan-2-yl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[3-(dimethylamino)propyl]-2-[4-(4-formamido-1-methylpyrrole-2-amido)-1-methylpyrrole-2-amido]-5-isopropyl-1,3-thiazole-4-carboxamide
• 别名: N-[3-(Dimethylamino)Propyl]-2-({[4-({[4-(Formylamino)-1-Methyl-1h-Pyrrol-2-Yl]Carbonyl}Amino)-1-Methyl-1h-Pyrrol-2-Yl]Carbonyl}Amino)-5-Isopropyl-1,3-Thiazole-4-Carboxamide

登记号

• PubChem SID: 46505307; 160965496
• PubChem CID: 448379

理论计算性质

JChem

• Acid pKa: 10.115993
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -1.2709335
• LogD (pH = 7.4): 0.16032945
• Log P: 1.7148963
• 摩尔折射率: 151.7847 cm^3
• 极化性: 54.454624 Å^3
• 极化表面积: 142.39 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 2.41
• LOG S: -3.8
• 溶解度: 8.60e-02 g/l

详细说明

DrugBank - DB02295

Drug information: experimental