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

• ChemBase编号: 727378
• 分子式: C17H16N6O3
• 平均质量: 352.34734
• 单一同位素质量: 352.1283884
• SMILES: c12c(=O)n(ccc1nc(c(c2)C#N)OC)CCNc1[nH]c(=O)cc(n1)C
• Canonical SMILES: N#Cc1cc2c(nc1OC)ccn(c2=O)CCNc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C17H16N6O3/c1-10-7-14(24)22-17(20-10)19-4-6-23-5-3-13-12(16(23)25)8-11(9-18)15(21-13)26-2/h3,5,7-8H,4,6H2,1-2H3,(H2,19,20,22,24)
• InChIKey: YDQXPQQZCCBKHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 0.36420158
• Log P: 0.37947127
• 摩尔折射率: 95.0 cm^3
• 极化性: 34.485977 Å^3
• 极化表面积: 119.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 8.802013
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.35820532

Provided by Chembridge

• Log P: 1.35
• LOG S: -3.19
• 极化表面积: 125.69 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 2