5-amino-3-(1-methyl-1H-imidazol-5-yl)-1,6-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-4-carbonitrile

• ChemBase编号: 859378
• 分子式: C15H16N6
• 平均质量: 280.32774
• 单一同位素质量: 280.14364454
• SMILES: c1(c2c(nc(c1C#N)N)C1CCN2CC1)c1n(cnc1)C
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cncn1C)N1CCC2CC1
• InChI: InChI=1S/C15H16N6/c1-20-8-18-7-11(20)12-10(6-16)15(17)19-13-9-2-4-21(5-3-9)14(12)13/h7-9H,2-5H2,1H3,(H2,17,19)
• InChIKey: ATHMUTQFWTVLJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-amino-3-(1-methyl-1H-imidazol-5-yl)-1,6-diazatricyclo[6.2.2.0^2,^7]dodeca-2,4,6-triene-4-carbonitrile
• IUPAC传统名: 5-amino-3-(3-methylimidazol-4-yl)-1,6-diazatricyclo[6.2.2.0^2,^7]dodeca-2,4,6-triene-4-carbonitrile
• 别名: 6-amino-8-(1-methyl-1H-imidazol-5-yl)-3,4-dihydro-2H-1,4-ethano-1,5-naphthyridine-7-carbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.17931741
• LogD (pH = 7.4): 0.5682265
• Log P: 0.58550406
• 摩尔折射率: 82.2601 cm^3
• 极化性: 30.733303 Å^3
• 极化表面积: 83.76 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.13
• 极化表面积: 83.76 Å^2
• 可自由旋转的化学键: 1