1-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}-2-[(3-methoxyphenyl)amino]butan-1-one

• ChemBase编号: 438378
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: N1(C(=O)C(Nc2cc(OC)ccc2)CC)Cc2n(cnc2)CC1
• Canonical SMILES: CCC(C(=O)N1CCn2c(C1)cnc2)Nc1cccc(c1)OC
• InChI: InChI=1S/C17H22N4O2/c1-3-16(19-13-5-4-6-15(9-13)23-2)17(22)20-7-8-21-12-18-10-14(21)11-20/h4-6,9-10,12,16,19H,3,7-8,11H2,1-2H3
• InChIKey: LOWWKAWEUXPYHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}-2-[(3-methoxyphenyl)amino]butan-1-one
• IUPAC传统名: 1-{5H,6H,8H-imidazo[1,5-a]pyrazin-7-yl}-2-[(3-methoxyphenyl)amino]butan-1-one
• 别名: N-[1-(5,6-dihydroimidazo[1,5-a]pyrazin-7(8H)-ylcarbonyl)propyl]-3-methoxyaniline

理论计算性质

JChem

• Acid pKa: 15.66295
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.602896
• LogD (pH = 7.4): 1.0443712
• Log P: 1.0761875
• 摩尔折射率: 89.8057 cm^3
• 极化性: 33.767017 Å^3
• 极化表面积: 59.39 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: 0.59
• LOG S: -2.0
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5