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

• ChemBase编号: 479197
• 分子式: C16H13N5O3
• 平均质量: 323.30612
• 单一同位素质量: 323.1018393
• SMILES: c12c(=O)n(ccc1nc(c(c2)C#N)OC)Cc1[nH]c(=O)cc(n1)C
• Canonical SMILES: N#Cc1cc2c(nc1OC)ccn(c2=O)Cc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C16H13N5O3/c1-9-5-14(22)20-13(18-9)8-21-4-3-12-11(16(21)23)6-10(7-17)15(19-12)24-2/h3-6H,8H2,1-2H3,(H,18,20,22)
• InChIKey: DEQHDKXPSQSKNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.505182
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.25071388
• LogD (pH = 7.4): 0.22214839
• Log P: 0.2510947
• 摩尔折射率: 86.8365 cm^3
• 极化性: 31.499956 Å^3
• 极化表面积: 107.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.57
• LOG S: -3.16
• 极化表面积: 113.66 Å^2
• 可自由旋转的化学键: 3