4-ethyl-N-(2-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}-2-oxoethyl)cyclohexane-1-carboxamide

• ChemBase编号: 540061
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: c12n(cnc2)CCN(C(=O)CNC(=O)C2CCC(CC2)CC)C1
• Canonical SMILES: CCC1CCC(CC1)C(=O)NCC(=O)N1CCn2c(C1)cnc2
• InChI: InChI=1S/C17H26N4O2/c1-2-13-3-5-14(6-4-13)17(23)19-10-16(22)20-7-8-21-12-18-9-15(21)11-20/h9,12-14H,2-8,10-11H2,1H3,(H,19,23)
• InChIKey: PZRXXYQWPNRBNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-N-(2-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}-2-oxoethyl)cyclohexane-1-carboxamide
• IUPAC传统名: 4-ethyl-N-(2-{5H,6H,8H-imidazo[1,5-a]pyrazin-7-yl}-2-oxoethyl)cyclohexane-1-carboxamide
• 别名: N-[2-(5,6-dihydroimidazo[1,5-a]pyrazin-7(8H)-yl)-2-oxoethyl]-4-ethylcyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.018455
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2619028
• LogD (pH = 7.4): 0.7032106
• Log P: 0.7350259
• 摩尔折射率: 87.7872 cm^3
• 极化性: 33.898083 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.62
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4