2-(1-methyl-1H-pyrrol-3-yl)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}acetamide

• ChemBase编号: 401280
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1c(=O)n(ncc1N1CCC(CNC(=O)Cc2cn(cc2)C)CC1)C
• Canonical SMILES: O=C(Cc1ccn(c1)C)NCC1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H25N5O2/c1-21-6-3-15(13-21)9-17(24)19-11-14-4-7-23(8-5-14)16-10-18(25)22(2)20-12-16/h3,6,10,12-14H,4-5,7-9,11H2,1-2H3,(H,19,24)
• InChIKey: LQENGDBGPVDVHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-1H-pyrrol-3-yl)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}acetamide
• IUPAC传统名: N-{[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl}-2-(1-methylpyrrol-3-yl)acetamide
• 别名: N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-2-(1-methyl-1H-pyrrol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.641603
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.23085016
• LogD (pH = 7.4): 0.23085155
• Log P: 0.23085156
• 摩尔折射率: 98.5728 cm^3
• 极化性: 36.333748 Å^3
• 极化表面积: 69.94 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: 3
• 质子供体: 1
• Log P: 0.22
• LOG S: -3.21
• 极化表面积: 72.16 Å^2
• 可自由旋转的化学键: 5