2-(3-chloro-6-oxo-1,6-dihydropyridazin-1-yl)-N-[2-(dimethylamino)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide

• ChemBase编号: 751503
• 分子式: C16H21ClN4O2S
• 平均质量: 368.88154
• 单一同位素质量: 368.10737461
• SMILES: n1(nc(ccc1=O)Cl)CC(=O)N(Cc1sc(cc1)C)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)Cn1nc(Cl)ccc1=O)Cc1ccc(s1)C)C
• InChI: InChI=1S/C16H21ClN4O2S/c1-12-4-5-13(24-12)10-20(9-8-19(2)3)16(23)11-21-15(22)7-6-14(17)18-21/h4-7H,8-11H2,1-3H3
• InChIKey: QTKLRSJTYQFNDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-6-oxo-1,6-dihydropyridazin-1-yl)-N-[2-(dimethylamino)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
• IUPAC传统名: 2-(3-chloro-6-oxopyridazin-1-yl)-N-[2-(dimethylamino)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
• 别名: 2-(3-chloro-6-oxopyridazin-1(6H)-yl)-N-[2-(dimethylamino)ethyl]-N-[(5-methyl-2-thienyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.547917
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0713124
• LogD (pH = 7.4): 0.6840869
• Log P: 1.7829019
• 摩尔折射率: 97.9196 cm^3
• 极化性: 36.613922 Å^3
• 极化表面积: 56.22 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: 0
• Log P: 0.55
• LOG S: -2.36
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 7