4-methyl-2-oxo-5-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]-1,2-dihydropyridine-3-carbonitrile

• ChemBase编号: 745053
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: c1(c(c(c(=O)[nH]c1)C#N)C)C(=O)N1CCN(Cc2sccc2)CCC1
• Canonical SMILES: N#Cc1c(=O)[nH]cc(c1C)C(=O)N1CCCN(CC1)Cc1cccs1
• InChI: InChI=1S/C18H20N4O2S/c1-13-15(10-19)17(23)20-11-16(13)18(24)22-6-3-5-21(7-8-22)12-14-4-2-9-25-14/h2,4,9,11H,3,5-8,12H2,1H3,(H,20,23)
• InChIKey: TXWGFAKCVRSYEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-oxo-5-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]-1,2-dihydropyridine-3-carbonitrile
• IUPAC传统名: 4-methyl-2-oxo-5-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]-1H-pyridine-3-carbonitrile
• 别名: 4-methyl-2-oxo-5-{[4-(2-thienylmethyl)-1,4-diazepan-1-yl]carbonyl}-1,2-dihydro-3-pyridinecarbonitrile

理论计算性质

JChem

• Acid pKa: 6.9631615
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6340283
• LogD (pH = 7.4): -0.3104559
• Log P: -0.23612554
• 摩尔折射率: 97.4137 cm^3
• 极化性: 36.636192 Å^3
• 极化表面积: 76.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.25
• LOG S: -3.59
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 3