N-(3-{5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}-4,5-dimethylthiophen-2-yl)-2-methylpropanamide

• ChemBase编号: 477916
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: c1(c(sc(c1C)C)NC(=O)C(C)C)C(=O)N1Cc2n(cnc2)CC1
• Canonical SMILES: O=C(C(C)C)Nc1sc(c(c1C(=O)N1CCn2c(C1)cnc2)C)C
• InChI: InChI=1S/C17H22N4O2S/c1-10(2)15(22)19-16-14(11(3)12(4)24-16)17(23)20-5-6-21-9-18-7-13(21)8-20/h7,9-10H,5-6,8H2,1-4H3,(H,19,22)
• InChIKey: VIGOMADPZZQQBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}-4,5-dimethylthiophen-2-yl)-2-methylpropanamide
• IUPAC传统名: N-(3-{5H,6H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}-4,5-dimethylthiophen-2-yl)-2-methylpropanamide
• 别名: N-[3-(5,6-dihydroimidazo[1,5-a]pyrazin-7(8H)-ylcarbonyl)-4,5-dimethyl-2-thienyl]-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 10.412947
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6132386
• LogD (pH = 7.4): 3.0541382
• Log P: 3.0863461
• 摩尔折射率: 95.73 cm^3
• 极化性: 35.167385 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: 1.84
• LOG S: -3.3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 3