N,N-diethyl-4-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-ylmethyl}aniline

• ChemBase编号: 417645
• 分子式: C17H24N4
• 平均质量: 284.39926
• 单一同位素质量: 284.20009679
• SMILES: c12n(cnc2)CCN(C1)Cc1ccc(N(CC)CC)cc1
• Canonical SMILES: CCN(c1ccc(cc1)CN1CCn2c(C1)cnc2)CC
• InChI: InChI=1S/C17H24N4/c1-3-20(4-2)16-7-5-15(6-8-16)12-19-9-10-21-14-18-11-17(21)13-19/h5-8,11,14H,3-4,9-10,12-13H2,1-2H3
• InChIKey: SJVNYOWRZPOMRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-4-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-ylmethyl}aniline
• IUPAC传统名: N,N-diethyl-4-{5H,6H,8H-imidazo[1,5-a]pyrazin-7-ylmethyl}aniline
• 别名: 4-(5,6-dihydroimidazo[1,5-a]pyrazin-7(8H)-ylmethyl)-N,N-diethylaniline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.13705032
• LogD (pH = 7.4): 2.0109684
• Log P: 2.3144577
• 摩尔折射率: 88.8991 cm^3
• 极化性: 33.334976 Å^3
• 极化表面积: 24.3 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: 2
• 质子供体: 0
• Log P: 2.0
• LOG S: -1.97
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5