N-(3-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-5-methylthiophen-2-yl)-2,2-dimethylpropanamide

• ChemBase编号: 666876
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: c1(c(NC(=O)C(C)(C)C)sc(c1)C)C(=O)N1Cc2n(cnc2)CCC1
• Canonical SMILES: Cc1sc(c(c1)C(=O)N1CCCn2c(C1)cnc2)NC(=O)C(C)(C)C
• InChI: InChI=1S/C18H24N4O2S/c1-12-8-14(15(25-12)20-17(24)18(2,3)4)16(23)21-6-5-7-22-11-19-9-13(22)10-21/h8-9,11H,5-7,10H2,1-4H3,(H,20,24)
• InChIKey: YJHZMNWVWAFQQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-5-methylthiophen-2-yl)-2,2-dimethylpropanamide
• IUPAC传统名: N-(3-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-5-methylthiophen-2-yl)-2,2-dimethylpropanamide
• 别名: N-[3-(6,7-dihydro-5H-imidazo[1,5-a][1,4]diazepin-8(9H)-ylcarbonyl)-5-methyl-2-thienyl]-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 10.358689
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7137957
• LogD (pH = 7.4): 3.1559775
• Log P: 3.1888988
• 摩尔折射率: 100.0552 cm^3
• 极化性: 37.081642 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.63
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 3