ethyl 2-[(3-{5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}phenyl)amino]acetate

• ChemBase编号: 837719
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: N1(C(=O)c2cc(NCC(=O)OCC)ccc2)Cc2n(cnc2)CC1
• Canonical SMILES: CCOC(=O)CNc1cccc(c1)C(=O)N1CCn2c(C1)cnc2
• InChI: InChI=1S/C17H20N4O3/c1-2-24-16(22)10-19-14-5-3-4-13(8-14)17(23)20-6-7-21-12-18-9-15(21)11-20/h3-5,8-9,12,19H,2,6-7,10-11H2,1H3
• InChIKey: MVGADPKRTVRCEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[(3-{5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}phenyl)amino]acetate
• IUPAC传统名: ethyl 2-[(3-{5H,6H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}phenyl)amino]acetate
• 别名: ethyl N-[3-(5,6-dihydroimidazo[1,5-a]pyrazin-7(8H)-ylcarbonyl)phenyl]glycinate

理论计算性质

JChem

• Acid pKa: 15.320494
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.17026837
• LogD (pH = 7.4): 0.27104914
• Log P: 0.30285704
• 摩尔折射率: 91.0985 cm^3
• 极化性: 33.667294 Å^3
• 极化表面积: 76.46 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: -0.49
• LOG S: -2.49
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6