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

• ChemBase编号: 623447
• 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)N(C(c1nc(cs1)C)C)C
• Canonical SMILES: O=C(N(C(c1scc(n1)C)C)C)Cn1ncc(cc1=O)N(C)C
• InChI: InChI=1S/C15H21N5O2S/c1-10-9-23-15(17-10)11(2)19(5)14(22)8-20-13(21)6-12(7-16-20)18(3)4/h6-7,9,11H,8H2,1-5H3
• InChIKey: CJLODYFEZPYDTM-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-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]acetamide
• IUPAC传统名: 2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]acetamide
• 别名: 2-[4-(dimethylamino)-6-oxopyridazin-1(6H)-yl]-N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.549751
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.12284055
• LogD (pH = 7.4): -0.1227156
• Log P: -0.122714
• 摩尔折射率: 90.4854 cm^3
• 极化性: 33.50167 Å^3
• 极化表面积: 69.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.9
• LOG S: -2.42
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5