6-[3-(dimethylamino)propyl]-2-methoxy-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 606814
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: c12c(=O)n(ccc1nc(c(c2)C#N)OC)CCCN(C)C
• Canonical SMILES: N#Cc1cc2c(nc1OC)ccn(c2=O)CCCN(C)C
• InChI: InChI=1S/C15H18N4O2/c1-18(2)6-4-7-19-8-5-13-12(15(19)20)9-11(10-16)14(17-13)21-3/h5,8-9H,4,6-7H2,1-3H3
• InChIKey: VNLVVLQZMWNIBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(dimethylamino)propyl]-2-methoxy-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 6-[3-(dimethylamino)propyl]-2-methoxy-5-oxo-1,6-naphthyridine-3-carbonitrile
• 别名: 6-[3-(dimethylamino)propyl]-2-methoxy-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): -2.3881469
• LogD (pH = 7.4): -0.95634204
• Log P: 0.9353812
• 摩尔折射率: 81.1113 cm^3
• 极化性: 30.15336 Å^3
• 极化表面积: 69.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.14
• LOG S: -3.38
• 极化表面积: 71.15 Å^2
• 可自由旋转的化学键: 5