2-amino-6-(oxolane-2-carbonyl)-4-(thiophen-3-yl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 604849
• 分子式: C18H18N4O2S
• 平均质量: 354.42612
• 单一同位素质量: 354.11504684
• SMILES: c12c(c(c(nc1CCN(C2)C(=O)C1OCCC1)N)C#N)c1cscc1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cscc1)CN(CC2)C(=O)C1CCCO1
• InChI: InChI=1S/C18H18N4O2S/c19-8-12-16(11-4-7-25-10-11)13-9-22(5-3-14(13)21-17(12)20)18(23)15-2-1-6-24-15/h4,7,10,15H,1-3,5-6,9H2,(H2,20,21)
• InChIKey: JJLKILAISHOUGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(oxolane-2-carbonyl)-4-(thiophen-3-yl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(oxolane-2-carbonyl)-4-(thiophen-3-yl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
• 别名: 2-amino-6-(tetrahydro-2-furanylcarbonyl)-4-(3-thienyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.14047
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4859899
• LogD (pH = 7.4): 1.4864973
• Log P: 1.4865037
• 摩尔折射率: 96.164 cm^3
• 极化性: 37.186768 Å^3
• 极化表面积: 92.24 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: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.45
• 极化表面积: 92.24 Å^2
• 可自由旋转的化学键: 2