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

• ChemBase编号: 506062
• 分子式: C16H14N4O2S
• 平均质量: 326.37296
• 单一同位素质量: 326.08374671
• SMILES: c12c(=O)n(ccc1nc(c(c2)C#N)OC)CCc1c(ncs1)C
• Canonical SMILES: N#Cc1cc2c(nc1OC)ccn(c2=O)CCc1scnc1C
• InChI: InChI=1S/C16H14N4O2S/c1-10-14(23-9-18-10)4-6-20-5-3-13-12(16(20)21)7-11(8-17)15(19-13)22-2/h3,5,7,9H,4,6H2,1-2H3
• InChIKey: OIUXMHCHTQSEMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-6-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2-methoxy-6-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-oxo-1,6-naphthyridine-3-carbonitrile
• 别名: 2-methoxy-6-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-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): 1.7921859
• LogD (pH = 7.4): 1.7925094
• Log P: 1.7925136
• 摩尔折射率: 87.2888 cm^3
• 极化性: 32.27434 Å^3
• 极化表面积: 79.11 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: 5
• 质子供体: 0
• Log P: 2.64
• LOG S: -4.1
• 极化表面积: 80.8 Å^2
• 可自由旋转的化学键: 4