2-methoxy-6-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 554285
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: c12c(=O)n(ccc1nc(c(c2)C#N)OC)CCCc1cn(nc1)C
• Canonical SMILES: N#Cc1cc2c(nc1OC)ccn(c2=O)CCCc1cnn(c1)C
• InChI: InChI=1S/C17H17N5O2/c1-21-11-12(10-19-21)4-3-6-22-7-5-15-14(17(22)23)8-13(9-18)16(20-15)24-2/h5,7-8,10-11H,3-4,6H2,1-2H3
• InChIKey: XXFGDUZQZZSPQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-6-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2-methoxy-6-[3-(1-methylpyrazol-4-yl)propyl]-5-oxo-1,6-naphthyridine-3-carbonitrile
• 别名: 2-methoxy-6-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7422361
• LogD (pH = 7.4): 1.7423387
• Log P: 1.74234
• 摩尔折射率: 101.0988 cm^3
• 极化性: 33.12245 Å^3
• 极化表面积: 84.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.82
• 极化表面积: 85.73 Å^2
• 可自由旋转的化学键: 5