N-methyl-2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}acetamide

• ChemBase编号: 563251
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: n1(c(=O)cc(cn1)N1CCCC1)CC(=O)N(Cc1nc(sc1)C(C)C)C
• Canonical SMILES: O=C(N(Cc1csc(n1)C(C)C)C)Cn1ncc(cc1=O)N1CCCC1
• InChI: InChI=1S/C18H25N5O2S/c1-13(2)18-20-14(12-26-18)10-21(3)17(25)11-23-16(24)8-15(9-19-23)22-6-4-5-7-22/h8-9,12-13H,4-7,10-11H2,1-3H3
• InChIKey: LEDULECSJAYWKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• IUPAC传统名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-2-[6-oxo-4-(pyrrolidin-1-yl)pyridazin-1-yl]acetamide
• 别名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-2-(6-oxo-4-pyrrolidin-1-ylpyridazin-1(6H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.587528
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9572468
• LogD (pH = 7.4): 0.9578339
• Log P: 0.95784134
• 摩尔折射率: 102.7339 cm^3
• 极化性: 38.279816 Å^3
• 极化表面积: 69.11 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: 0
• Log P: 0.61
• LOG S: -2.46
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6