N-[(dimethyl-1,3-thiazol-2-yl)methyl]-2-({6-[4-(pyridin-2-yl)piperazin-1-yl]pyridazin-3-yl}oxy)acetamide

• ChemBase编号: 379222
• 分子式: C21H25N7O2S
• 平均质量: 439.5339
• 单一同位素质量: 439.17904408
• SMILES: n1c(c(sc1CNC(=O)COc1nnc(N2CCN(c3ncccc3)CC2)cc1)C)C
• Canonical SMILES: O=C(NCc1sc(c(n1)C)C)COc1ccc(nn1)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C21H25N7O2S/c1-15-16(2)31-21(24-15)13-23-19(29)14-30-20-7-6-18(25-26-20)28-11-9-27(10-12-28)17-5-3-4-8-22-17/h3-8H,9-14H2,1-2H3,(H,23,29)
• InChIKey: SRURTSXIESGNMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,3-thiazol-2-yl)methyl]-2-({6-[4-(pyridin-2-yl)piperazin-1-yl]pyridazin-3-yl}oxy)acetamide
• IUPAC传统名: N-[(dimethyl-1,3-thiazol-2-yl)methyl]-2-({6-[4-(pyridin-2-yl)piperazin-1-yl]pyridazin-3-yl}oxy)acetamide
• 别名: N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-({6-[4-(2-pyridinyl)-1-piperazinyl]-3-pyridazinyl}oxy)acetamide

理论计算性质

JChem

• Acid pKa: 12.260829
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.2902718
• LogD (pH = 7.4): 2.1165385
• Log P: 2.1584961
• 摩尔折射率: 121.5877 cm^3
• 极化性: 44.519753 Å^3
• 极化表面积: 96.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.22
• LOG S: -6.13
• 极化表面积: 96.37 Å^2
• 可自由旋转的化学键: 7