N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-2-({6-[4-(pyridin-2-yl)piperazin-1-yl]pyridazin-3-yl}oxy)acetamide

• ChemBase编号: 516340
• 分子式: C21H26N8O2S
• 平均质量: 454.54854
• 单一同位素质量: 454.18994311
• SMILES: c1(n(ccn1)C)SCCNC(=O)COc1nnc(N2CCN(c3ncccc3)CC2)cc1
• Canonical SMILES: O=C(COc1ccc(nn1)N1CCN(CC1)c1ccccn1)NCCSc1nccn1C
• InChI: InChI=1S/C21H26N8O2S/c1-27-10-8-24-21(27)32-15-9-23-19(30)16-31-20-6-5-18(25-26-20)29-13-11-28(12-14-29)17-4-2-3-7-22-17/h2-8,10H,9,11-16H2,1H3,(H,23,30)
• InChIKey: QTOGAOGBWIVJAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-2-({6-[4-(pyridin-2-yl)piperazin-1-yl]pyridazin-3-yl}oxy)acetamide
• IUPAC传统名: N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-2-({6-[4-(pyridin-2-yl)piperazin-1-yl]pyridazin-3-yl}oxy)acetamide
• 别名: N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-2-({6-[4-(2-pyridinyl)-1-piperazinyl]-3-pyridazinyl}oxy)acetamide

理论计算性质

JChem

• Acid pKa: 14.407509
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.83927727
• LogD (pH = 7.4): 1.8397101
• Log P: 1.8845414
• 摩尔折射率: 127.1678 cm^3
• 极化性: 46.691788 Å^3
• 极化表面积: 101.3 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.18
• LOG S: -6.41
• 极化表面积: 101.3 Å^2
• 可自由旋转的化学键: 9