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

• ChemBase编号: 372143
• 分子式: C22H24N6
• 平均质量: 372.46616
• 单一同位素质量: 372.2062448
• SMILES: c1(c2c3c(nc(c2C#N)N)CCN(C3)c2cc(ccc2)C)c(nn(c1)CC)C
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cn(nc1C)CC)CN(CC2)c1cccc(c1)C
• InChI: InChI=1S/C22H24N6/c1-4-28-13-18(15(3)26-28)21-17(11-23)22(24)25-20-8-9-27(12-19(20)21)16-7-5-6-14(2)10-16/h5-7,10,13H,4,8-9,12H2,1-3H3,(H2,24,25)
• InChIKey: RXNDIWSVIGQVFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.403957
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3505824
• LogD (pH = 7.4): 3.356045
• Log P: 3.356115
• 摩尔折射率: 124.8305 cm^3
• 极化性: 42.76294 Å^3
• 极化表面积: 83.76 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: 3.94
• LOG S: -5.54
• 极化表面积: 83.76 Å^2
• 可自由旋转的化学键: 3