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

• ChemBase编号: 363154
• 分子式: C17H24N6O2S
• 平均质量: 376.47646
• 单一同位素质量: 376.16814504
• SMILES: n1(c(=O)cc(cn1)N1CCN(CCC1)C)CC(=O)N(Cc1nccs1)C
• Canonical SMILES: CN1CCCN(CC1)c1cnn(c(=O)c1)CC(=O)N(Cc1nccs1)C
• InChI: InChI=1S/C17H24N6O2S/c1-20-5-3-6-22(8-7-20)14-10-16(24)23(19-11-14)13-17(25)21(2)12-15-18-4-9-26-15/h4,9-11H,3,5-8,12-13H2,1-2H3
• InChIKey: UVJSAKINQNGQJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.579583
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -4.0457478
• LogD (pH = 7.4): -2.3960276
• Log P: -0.9157691
• 摩尔折射率: 102.3155 cm^3
• 极化性: 38.05848 Å^3
• 极化表面积: 72.35 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: 5
• 质子供体: 0
• Log P: 0.31
• LOG S: -3.52
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 5