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

• ChemBase编号: 818845
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c12c(c(c(nc1CCN(C2)C(=O)C1OCCC1)N)C#N)c1ccc(cc1)O
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(cc1)O)CN(CC2)C(=O)C1CCCO1
• InChI: InChI=1S/C20H20N4O3/c21-10-14-18(12-3-5-13(25)6-4-12)15-11-24(8-7-16(15)23-19(14)22)20(26)17-2-1-9-27-17/h3-6,17,25H,1-2,7-9,11H2,(H2,22,23)
• InChIKey: BJVQILHMHJKEJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 8.781539
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4010824
• LogD (pH = 7.4): 1.3849162
• Log P: 1.4024965
• 摩尔折射率: 101.0391 cm^3
• 极化性: 39.12373 Å^3
• 极化表面积: 112.47 Å^2
• 可自由旋转的化学键: 2

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.18
• LOG S: -2.55
• 极化表面积: 112.47 Å^2
• 可自由旋转的化学键: 2