2-amino-6-benzoyl-4-(cyclohex-3-en-1-yl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 521097
• 分子式: C22H22N4O
• 平均质量: 358.43628
• 单一同位素质量: 358.17936134
• SMILES: c12c(c(c(nc1CCN(C2)C(=O)c1ccccc1)N)C#N)C1CC=CCC1
• Canonical SMILES: N#Cc1c(N)nc2c(c1C1CCC=CC1)CN(CC2)C(=O)c1ccccc1
• InChI: InChI=1S/C22H22N4O/c23-13-17-20(15-7-3-1-4-8-15)18-14-26(12-11-19(18)25-21(17)24)22(27)16-9-5-2-6-10-16/h1-3,5-6,9-10,15H,4,7-8,11-12,14H2,(H2,24,25)
• InChIKey: QPKVEIMIQLDQHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.54481
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2207649
• LogD (pH = 7.4): 3.222425
• Log P: 3.2224462
• 摩尔折射率: 108.161 cm^3
• 极化性: 39.619347 Å^3
• 极化表面积: 83.01 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: 3
• 质子供体: 1
• Log P: 3.48
• LOG S: -5.05
• 极化表面积: 83.01 Å^2
• 可自由旋转的化学键: 2