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

• ChemBase编号: 507958
• 分子式: C21H18N4O2
• 平均质量: 358.39322
• 单一同位素质量: 358.14297584
• SMILES: c12c(c(c(nc1CCN(C(=O)C1CC1)C2)N)C#N)c1cc2c(occ2)cc1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc3c(c1)cco3)CN(CC2)C(=O)C1CC1
• InChI: InChI=1S/C21H18N4O2/c22-10-15-19(14-3-4-18-13(9-14)6-8-27-18)16-11-25(21(26)12-1-2-12)7-5-17(16)24-20(15)23/h3-4,6,8-9,12H,1-2,5,7,11H2,(H2,23,24)
• InChIKey: QEZJILXALTVBKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.25355
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2005203
• LogD (pH = 7.4): 2.2013388
• Log P: 2.2013493
• 摩尔折射率: 101.5588 cm^3
• 极化性: 40.376858 Å^3
• 极化表面积: 96.15 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: 3.05
• LOG S: -4.68
• 极化表面积: 96.15 Å^2
• 可自由旋转的化学键: 2