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

• ChemBase编号: 680938
• 分子式: C22H18N6O
• 平均质量: 382.41792
• 单一同位素质量: 382.15420923
• SMILES: c12c(c(c(nc1CCN(C(=O)c1nccnc1)C2)N)C#N)c1cc(C=C)ccc1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cccc(c1)C=C)CN(CC2)C(=O)c1cnccn1
• InChI: InChI=1S/C22H18N6O/c1-2-14-4-3-5-15(10-14)20-16(11-23)21(24)27-18-6-9-28(13-17(18)20)22(29)19-12-25-7-8-26-19/h2-5,7-8,10,12H,1,6,9,13H2,(H2,24,27)
• InChIKey: IFIRBMOOWPLZAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(3-ethenylphenyl)-6-(pyrazine-2-carbonyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(3-ethenylphenyl)-6-(pyrazine-2-carbonyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
• 别名: 2-amino-6-(2-pyrazinylcarbonyl)-4-(3-vinylphenyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.255354
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8029267
• LogD (pH = 7.4): 1.8038003
• Log P: 1.8038116
• 摩尔折射率: 110.9895 cm^3
• 极化性: 42.302242 Å^3
• 极化表面积: 108.79 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: 1
• Log P: 1.85
• LOG S: -3.83
• 极化表面积: 108.79 Å^2
• 可自由旋转的化学键: 3