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

• ChemBase编号: 539361
• 分子式: C17H20N6
• 平均质量: 308.3809
• 单一同位素质量: 308.17494467
• SMILES: c1(c2c(nc([nH]2)CC)C)c2c(nc(c1C#N)N)C1CCN2CC1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1[nH]c(nc1C)CC)N1CCC2CC1
• InChI: InChI=1S/C17H20N6/c1-3-12-20-9(2)14(21-12)13-11(8-18)17(19)22-15-10-4-6-23(7-5-10)16(13)15/h10H,3-7H2,1-2H3,(H2,19,22)(H,20,21)
• InChIKey: AIEXIMZPYHZNJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.439805
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.40386128
• LogD (pH = 7.4): 1.2702959
• Log P: 1.3167988
• 摩尔折射率: 91.0225 cm^3
• 极化性: 34.339245 Å^3
• 极化表面积: 94.62 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.73
• LOG S: -4.04
• 极化表面积: 94.62 Å^2
• 可自由旋转的化学键: 2