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

• ChemBase编号: 325870
• 分子式: C18H16F2N4O2
• 平均质量: 358.3420464
• 单一同位素质量: 358.12413221
• SMILES: c12c(c(c(nc1CCN(C2)C(=O)C)N)C#N)c1ccc(OC(F)F)cc1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(cc1)OC(F)F)CN(CC2)C(=O)C
• InChI: InChI=1S/C18H16F2N4O2/c1-10(25)24-7-6-15-14(9-24)16(13(8-21)17(22)23-15)11-2-4-12(5-3-11)26-18(19)20/h2-5,18H,6-7,9H2,1H3,(H2,22,23)
• InChIKey: YEOKHKSTXPSPAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.264137
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.030421
• LogD (pH = 7.4): 2.0315027
• Log P: 2.0315166
• 摩尔折射率: 91.7906 cm^3
• 极化性: 34.994644 Å^3
• 极化表面积: 92.24 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: 2.22
• LOG S: -3.97
• 极化表面积: 92.24 Å^2
• 可自由旋转的化学键: 3