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

• ChemBase编号: 628267
• 分子式: C18H16F3N5O
• 平均质量: 375.3477496
• 单一同位素质量: 375.13069482
• SMILES: c12c(c(c(nc1C1CCN2CC1)N)C#N)c1c(nccc1)OCC(F)(F)F
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cccnc1OCC(F)(F)F)N1CCC2CC1
• InChI: InChI=1S/C18H16F3N5O/c19-18(20,21)9-27-17-11(2-1-5-24-17)13-12(8-22)16(23)25-14-10-3-6-26(7-4-10)15(13)14/h1-2,5,10H,3-4,6-7,9H2,(H2,23,25)
• InChIKey: LVKIOSSODOXGTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.825113
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.731836
• LogD (pH = 7.4): 2.7344732
• Log P: 2.734507
• 摩尔折射率: 94.601 cm^3
• 极化性: 34.87158 Å^3
• 极化表面积: 88.06 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.4
• LOG S: -5.11
• 极化表面积: 88.06 Å^2
• 可自由旋转的化学键: 4