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

• ChemBase编号: 495594
• 分子式: C16H16N6O
• 平均质量: 308.33784
• 单一同位素质量: 308.13855916
• SMILES: c12c(c(c(nc1C1CCN2CC1)N)C#N)c1cnc(nc1)OC
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cnc(nc1)OC)N1CCC2CC1
• InChI: InChI=1S/C16H16N6O/c1-23-16-19-7-10(8-20-16)12-11(6-17)15(18)21-13-9-2-4-22(5-3-9)14(12)13/h7-9H,2-5H2,1H3,(H2,18,21)
• InChIKey: PGHDCTWTPYAUGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-amino-3-(2-methoxypyrimidin-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-methoxypyrimidin-5-yl)-1,6-diazatricyclo[6.2.2.0^2,^7]dodeca-2,4,6-triene-4-carbonitrile
• 别名: 6-amino-8-(2-methoxypyrimidin-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: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.1539258
• LogD (pH = 7.4): 1.157851
• Log P: 1.1579013
• 摩尔折射率: 87.6046 cm^3
• 极化性: 32.905293 Å^3
• 极化表面积: 100.95 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: 5
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.07
• 极化表面积: 100.95 Å^2
• 可自由旋转的化学键: 2