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

• ChemBase编号: 657749
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c1(c2c3c(nc(c2C#N)N)CCN(C3)C(=O)C(C)C)c(nn(c1)C)C
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cn(nc1C)C)CN(CC2)C(=O)C(C)C
• InChI: InChI=1S/C18H22N6O/c1-10(2)18(25)24-6-5-15-14(9-24)16(12(7-19)17(20)21-15)13-8-23(4)22-11(13)3/h8,10H,5-6,9H2,1-4H3,(H2,20,21)
• InChIKey: OJHHVLICJKHZBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.140526
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.064493
• LogD (pH = 7.4): 1.0651733
• Log P: 1.0651819
• 摩尔折射率: 108.0148 cm^3
• 极化性: 37.05286 Å^3
• 极化表面积: 100.83 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: 1.71
• LOG S: -3.39
• 极化表面积: 100.83 Å^2
• 可自由旋转的化学键: 2