4-(2-{5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}phenyl)morpholine

• ChemBase编号: 532905
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: C(=O)(c1c(N2CCOCC2)cccc1)N1Cc2n(cnc2)CC1
• Canonical SMILES: O=C(c1ccccc1N1CCOCC1)N1CCn2c(C1)cnc2
• InChI: InChI=1S/C17H20N4O2/c22-17(20-5-6-21-13-18-11-14(21)12-20)15-3-1-2-4-16(15)19-7-9-23-10-8-19/h1-4,11,13H,5-10,12H2
• InChIKey: WHJMPZPIJQMYBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}phenyl)morpholine
• IUPAC传统名: 4-(2-{5H,6H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}phenyl)morpholine
• 别名: 7-(2-morpholin-4-ylbenzoyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.26583433
• LogD (pH = 7.4): 0.7071294
• Log P: 0.73893696
• 摩尔折射率: 88.8055 cm^3
• 极化性: 32.844444 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -1.45
• LOG S: -1.55
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 2