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

• ChemBase编号: 703330
• 分子式: C16H22N6O2S
• 平均质量: 362.44988
• 单一同位素质量: 362.15249497
• SMILES: n1(c(=O)cc(cn1)N1CCN(CCC1)C)CC(=O)Nc1ncc(s1)C
• Canonical SMILES: CN1CCCN(CC1)c1cnn(c(=O)c1)CC(=O)Nc1ncc(s1)C
• InChI: InChI=1S/C16H22N6O2S/c1-12-9-17-16(25-12)19-14(23)11-22-15(24)8-13(10-18-22)21-5-3-4-20(2)6-7-21/h8-10H,3-7,11H2,1-2H3,(H,17,19,23)
• InChIKey: NTDVTIPVTKUGMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.607878
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.7191198
• LogD (pH = 7.4): -1.0697894
• Log P: 0.28689936
• 摩尔折射率: 99.5672 cm^3
• 极化性: 36.150448 Å^3
• 极化表面积: 81.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.57
• LOG S: -2.66
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 4