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

• ChemBase编号: 791184
• 分子式: C16H13N5O2
• 平均质量: 307.30672
• 单一同位素质量: 307.10692468
• SMILES: c12c(=O)n(ccc1nc(c(c2)C#N)OC)Cc1c(nccc1)N
• Canonical SMILES: N#Cc1cc2c(nc1OC)ccn(c2=O)Cc1cccnc1N
• InChI: InChI=1S/C16H13N5O2/c1-23-15-11(8-17)7-12-13(20-15)4-6-21(16(12)22)9-10-3-2-5-19-14(10)18/h2-7H,9H2,1H3,(H2,18,19)
• InChIKey: QHZXSUUJXFMAOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.17184533
• LogD (pH = 7.4): 1.0728605
• Log P: 1.1291091
• 摩尔折射率: 85.6964 cm^3
• 极化性: 31.110256 Å^3
• 极化表面积: 105.13 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: 5
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.38
• 极化表面积: 106.82 Å^2
• 可自由旋转的化学键: 3