2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]acetamide

• ChemBase编号: 538431
• 分子式: C15H21N5O2S
• 平均质量: 335.42454
• 单一同位素质量: 335.14159594
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)NCCCc1c(ncs1)C
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N(C)C)NCCCc1scnc1C
• InChI: InChI=1S/C15H21N5O2S/c1-11-13(23-10-17-11)5-4-6-16-14(21)9-20-15(22)7-12(8-18-20)19(2)3/h7-8,10H,4-6,9H2,1-3H3,(H,16,21)
• InChIKey: TYOJNLXTFQTPBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]acetamide
• IUPAC传统名: 2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]acetamide
• 别名: 2-[4-(dimethylamino)-6-oxo-1(6H)-pyridazinyl]-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.025099
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.12298778
• LogD (pH = 7.4): -0.12265572
• Log P: -0.12265147
• 摩尔折射率: 91.0619 cm^3
• 极化性: 33.501087 Å^3
• 极化表面积: 77.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.06
• LOG S: -2.05
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7