6-acetyl-2-amino-4-[2-(5-methylfuran-2-yl)phenyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 715226
• 分子式: C22H20N4O2
• 平均质量: 372.4198
• 单一同位素质量: 372.1586259
• SMILES: c1(c2c(nc(c1C#N)N)CCN(C2)C(=O)C)c1c(c2oc(cc2)C)cccc1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccccc1c1ccc(o1)C)CN(CC2)C(=O)C
• InChI: InChI=1S/C22H20N4O2/c1-13-7-8-20(28-13)15-5-3-4-6-16(15)21-17(11-23)22(24)25-19-9-10-26(14(2)27)12-18(19)21/h3-8H,9-10,12H2,1-2H3,(H2,24,25)
• InChIKey: RDPSHNUVVNGBMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.220573
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1689732
• LogD (pH = 7.4): 2.1694567
• Log P: 2.169463
• 摩尔折射率: 107.9953 cm^3
• 极化性: 42.641586 Å^3
• 极化表面积: 96.15 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.3
• LOG S: -5.0
• 极化表面积: 96.15 Å^2
• 可自由旋转的化学键: 2