2-amino-6-methyl-4-(1-phenyl-1H-pyrazol-5-yl)-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 448343
• 分子式: C19H18N6
• 平均质量: 330.38642
• 单一同位素质量: 330.15929461
• SMILES: c1(c2c3c(nc(c2C#N)N)CCN(C3)C)n(ncc1)c1ccccc1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccnn1c1ccccc1)CN(CC2)C
• InChI: InChI=1S/C19H18N6/c1-24-10-8-16-15(12-24)18(14(11-20)19(21)23-16)17-7-9-22-25(17)13-5-3-2-4-6-13/h2-7,9H,8,10,12H2,1H3,(H2,21,23)
• InChIKey: GCGMEANZVGBOTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.33602
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.90287715
• LogD (pH = 7.4): 0.8314625
• Log P: 2.041355
• 摩尔折射率: 99.2865 cm^3
• 极化性: 38.553783 Å^3
• 极化表面积: 83.76 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.73
• LOG S: -3.2
• 极化表面积: 83.76 Å^2
• 可自由旋转的化学键: 2