6-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-2-methoxy-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 835140
• 分子式: C16H16N8O2
• 平均质量: 352.35064
• 单一同位素质量: 352.13962179
• SMILES: c12c(=O)n(ccc1nc(c(c2)C#N)OC)Cc1nc(nc(n1)N)N(C)C
• Canonical SMILES: COc1nc2ccn(c(=O)c2cc1C#N)Cc1nc(N)nc(n1)N(C)C
• InChI: InChI=1S/C16H16N8O2/c1-23(2)16-21-12(20-15(18)22-16)8-24-5-4-11-10(14(24)25)6-9(7-17)13(19-11)26-3/h4-6H,8H2,1-3H3,(H2,18,20,21,22)
• InChIKey: GTELYNRKHFGAMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-2-methoxy-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 6-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-2-methoxy-5-oxo-1,6-naphthyridine-3-carbonitrile
• 别名: 6-{[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl}-2-methoxy-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 15.700771
• 质子受体: 9
• 质子供体: 1
• LogD (pH = 5.5): 1.7195812
• LogD (pH = 7.4): 1.7554373
• Log P: 1.7559142
• 摩尔折射率: 97.8347 cm^3
• 极化性: 34.22177 Å^3
• 极化表面积: 134.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.01
• LOG S: -3.34
• 极化表面积: 135.84 Å^2
• 可自由旋转的化学键: 4