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

• ChemBase编号: 512516
• 分子式: C20H17FN4O2
• 平均质量: 364.3729832
• 单一同位素质量: 364.13355402
• SMILES: c12c(c3oc(cc3)CO)c(c(nc1CCN(C2)c1c(F)cccc1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(o1)CO)CN(CC2)c1ccccc1F
• InChI: InChI=1S/C20H17FN4O2/c21-15-3-1-2-4-17(15)25-8-7-16-14(10-25)19(13(9-22)20(23)24-16)18-6-5-12(11-26)27-18/h1-6,26H,7-8,10-11H2,(H2,23,24)
• InChIKey: VFCXOOJTKLSFSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.7413645
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.281873
• LogD (pH = 7.4): 2.2822504
• Log P: 2.2822554
• 摩尔折射率: 100.8465 cm^3
• 极化性: 37.79553 Å^3
• 极化表面积: 99.31 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: 2
• Log P: 2.83
• LOG S: -4.54
• 极化表面积: 99.31 Å^2
• 可自由旋转的化学键: 3