N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase编号: 386511
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NCc1nc(sc1)N(C)C
• Canonical SMILES: O=C(Cn1nc(C)c2c(c1=O)cccc2)NCc1csc(n1)N(C)C
• InChI: InChI=1S/C17H19N5O2S/c1-11-13-6-4-5-7-14(13)16(24)22(20-11)9-15(23)18-8-12-10-25-17(19-12)21(2)3/h4-7,10H,8-9H2,1-3H3,(H,18,23)
• InChIKey: KUTNGWUTPBUWER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC传统名: N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
• 别名: N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-2-(4-methyl-1-oxo-2(1H)-phthalazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.10573
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2100446
• LogD (pH = 7.4): 1.2104526
• Log P: 1.2104586
• 摩尔折射率: 96.8972 cm^3
• 极化性: 35.802116 Å^3
• 极化表面积: 77.9 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: 1
• Log P: -0.44
• LOG S: -2.74
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5