2-methoxy-5-oxo-6-{3-[(pyridin-3-yl)amino]propyl}-5,6-dihydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 749195
• 分子式: C18H17N5O2
• 平均质量: 335.35988
• 单一同位素质量: 335.13822481
• SMILES: c12c(=O)n(ccc1nc(c(c2)C#N)OC)CCCNc1cnccc1
• Canonical SMILES: N#Cc1cc2c(nc1OC)ccn(c2=O)CCCNc1cccnc1
• InChI: InChI=1S/C18H17N5O2/c1-25-17-13(11-19)10-15-16(22-17)5-9-23(18(15)24)8-3-7-21-14-4-2-6-20-12-14/h2,4-6,9-10,12,21H,3,7-8H2,1H3
• InChIKey: VNOQNQYPTRPEKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.66442406
• LogD (pH = 7.4): 0.96717626
• Log P: 0.97356325
• 摩尔折射率: 95.2181 cm^3
• 极化性: 34.785465 Å^3
• 极化表面积: 91.14 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.2
• 极化表面积: 92.83 Å^2
• 可自由旋转的化学键: 6