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

• ChemBase编号: 628554
• 分子式: C21H18N4O3
• 平均质量: 374.39262
• 单一同位素质量: 374.13789046
• SMILES: c12c(c3oc(cc3)CO)c(c(nc1CCN(C2)C(=O)c1ccccc1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(o1)CO)CN(CC2)C(=O)c1ccccc1
• InChI: InChI=1S/C21H18N4O3/c22-10-15-19(18-7-6-14(12-26)28-18)16-11-25(9-8-17(16)24-20(15)23)21(27)13-4-2-1-3-5-13/h1-7,26H,8-9,11-12H2,(H2,23,24)
• InChIKey: MAWCSCXLXRGPEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.7408495
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3294564
• LogD (pH = 7.4): 1.3295013
• Log P: 1.329502
• 摩尔折射率: 105.0733 cm^3
• 极化性: 39.9009 Å^3
• 极化表面积: 116.38 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: 5
• 质子供体: 2
• Log P: 1.06
• LOG S: -3.1
• 极化表面积: 116.38 Å^2
• 可自由旋转的化学键: 3