2-amino-6-(4-fluorophenyl)-4-(furan-3-yl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 604893
• 分子式: C19H15FN4O
• 平均质量: 334.3470032
• 单一同位素质量: 334.12298934
• SMILES: c12c(c(c(nc1CCN(C2)c1ccc(cc1)F)N)C#N)c1cocc1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cocc1)CN(CC2)c1ccc(cc1)F
• InChI: InChI=1S/C19H15FN4O/c20-13-1-3-14(4-2-13)24-7-5-17-16(10-24)18(12-6-8-25-11-12)15(9-21)19(22)23-17/h1-4,6,8,11H,5,7,10H2,(H2,22,23)
• InChIKey: GBFYSZMFWROWSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(4-fluorophenyl)-4-(furan-3-yl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(4-fluorophenyl)-4-(furan-3-yl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
• 别名: 2-amino-6-(4-fluorophenyl)-4-(3-furyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 19.44173
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2066798
• LogD (pH = 7.4): 3.2095659
• Log P: 3.2096028
• 摩尔折射率: 94.2756 cm^3
• 极化性: 35.322105 Å^3
• 极化表面积: 79.08 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 1
• Log P: 3.59
• LOG S: -4.97
• 极化表面积: 79.08 Å^2