2-amino-6-(3,5-dimethylphenyl)-4-(1H-imidazol-4-yl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 723658
• 分子式: C20H20N6
• 平均质量: 344.413
• 单一同位素质量: 344.17494467
• SMILES: c12c(c(c(nc1CCN(C2)c1cc(cc(c1)C)C)N)C#N)c1nc[nH]c1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1c[nH]cn1)CN(CC2)c1cc(C)cc(c1)C
• InChI: InChI=1S/C20H20N6/c1-12-5-13(2)7-14(6-12)26-4-3-17-16(10-26)19(18-9-23-11-24-18)15(8-21)20(22)25-17/h5-7,9,11H,3-4,10H2,1-2H3,(H2,22,25)(H,23,24)
• InChIKey: LZOUHTKVVCRPSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.036717
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7852473
• LogD (pH = 7.4): 3.209912
• Log P: 3.2208786
• 摩尔折射率: 104.211 cm^3
• 极化性: 39.16641 Å^3
• 极化表面积: 94.62 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: 2
• Log P: 3.82
• LOG S: -5.24
• 极化表面积: 94.62 Å^2
• 可自由旋转的化学键: 2