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

• ChemBase编号: 361069
• 分子式: C19H20N4OS
• 平均质量: 352.4533
• 单一同位素质量: 352.13578228
• SMILES: c1(c2c(nc(c1C#N)N)C1CCN2CC1)c1sc(cc1)C1OCCC1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(s1)C1CCCO1)N1CCC2CC1
• InChI: InChI=1S/C19H20N4OS/c20-10-12-16(15-4-3-14(25-15)13-2-1-9-24-13)18-17(22-19(12)21)11-5-7-23(18)8-6-11/h3-4,11,13H,1-2,5-9H2,(H2,21,22)
• InChIKey: IHTIZEZPPAONER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-amino-3-[5-(oxolan-2-yl)thiophen-2-yl]-1,6-diazatricyclo[6.2.2.0^2,^7]dodeca-2,4,6-triene-4-carbonitrile
• IUPAC传统名: 5-amino-3-[5-(oxolan-2-yl)thiophen-2-yl]-1,6-diazatricyclo[6.2.2.0^2,^7]dodeca-2,4,6-triene-4-carbonitrile
• 别名: 6-amino-8-[5-(tetrahydrofuran-2-yl)-2-thienyl]-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): 2.8090663
• LogD (pH = 7.4): 2.8111985
• Log P: 2.8112257
• 摩尔折射率: 99.9834 cm^3
• 极化性: 38.151012 Å^3
• 极化表面积: 75.17 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: 3
• 质子供体: 1
• Log P: 3.17
• LOG S: -4.74
• 极化表面积: 75.17 Å^2
• 可自由旋转的化学键: 2