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

• ChemBase编号: 317242
• 分子式: C21H18N6
• 平均质量: 354.40782
• 单一同位素质量: 354.15929461
• SMILES: c12c(c(c(nc1C1CCN2CC1)N)C#N)c1cnc(nc1)c1ccccc1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cnc(nc1)c1ccccc1)N1CCC2CC1
• InChI: InChI=1S/C21H18N6/c22-10-16-17(15-11-24-21(25-12-15)14-4-2-1-3-5-14)19-18(26-20(16)23)13-6-8-27(19)9-7-13/h1-5,11-13H,6-9H2,(H2,23,26)
• InChIKey: MTBQQPDYYIGMLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-amino-3-(2-phenylpyrimidin-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-phenylpyrimidin-5-yl)-1,6-diazatricyclo[6.2.2.0^2,^7]dodeca-2,4,6-triene-4-carbonitrile
• 别名: 6-amino-8-(2-phenylpyrimidin-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: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.1699767
• LogD (pH = 7.4): 3.1734052
• Log P: 3.173449
• 摩尔折射率: 116.6065 cm^3
• 极化性: 40.683987 Å^3
• 极化表面积: 91.72 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: 4
• 质子供体: 1
• Log P: 3.48
• LOG S: -5.02
• 极化表面积: 91.72 Å^2
• 可自由旋转的化学键: 2