N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-2-(pyridin-2-ylsulfanyl)acetamide

• ChemBase编号: 379047
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: c1c(N2CC(CNC(=O)CSc3ncccc3)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(CSc1ccccn1)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C17H21N5O2S/c1-21-17(24)8-14(10-20-21)22-7-5-13(11-22)9-19-15(23)12-25-16-4-2-3-6-18-16/h2-4,6,8,10,13H,5,7,9,11-12H2,1H3,(H,19,23)
• InChIKey: PACFZJQRBJANQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-2-(pyridin-2-ylsulfanyl)acetamide
• IUPAC传统名: N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}-2-(pyridin-2-ylsulfanyl)acetamide
• 别名: N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-2-(pyridin-2-ylthio)acetamide

理论计算性质

JChem

• Acid pKa: 15.171206
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.055333655
• LogD (pH = 7.4): 0.058146812
• Log P: 0.05818281
• 摩尔折射率: 100.0576 cm^3
• 极化性: 37.198578 Å^3
• 极化表面积: 77.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.24
• LOG S: -3.34
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6