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

• ChemBase编号: 719969
• 分子式: C23H21N5
• 平均质量: 367.44634
• 单一同位素质量: 367.1796957
• SMILES: c12c(c(c(nc1CCN(C2)Cc1cnccc1)N)C#N)c1cc(C=C)ccc1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cccc(c1)C=C)CN(CC2)Cc1cccnc1
• InChI: InChI=1S/C23H21N5/c1-2-16-5-3-7-18(11-16)22-19(12-24)23(25)27-21-8-10-28(15-20(21)22)14-17-6-4-9-26-13-17/h2-7,9,11,13H,1,8,10,14-15H2,(H2,25,27)
• InChIKey: IEWNQJNLAGELAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.521555
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3227911
• LogD (pH = 7.4): 2.9480221
• Log P: 3.279038
• 摩尔折射率: 113.1893 cm^3
• 极化性: 43.716774 Å^3
• 极化表面积: 78.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.1
• LOG S: -2.48
• 极化表面积: 78.83 Å^2
• 可自由旋转的化学键: 4