4-({[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}amino)-2-methoxypyridine-3-carbonitrile

• ChemBase编号: 637107
• 分子式: C19H14F2N4O2
• 平均质量: 368.3368664
• 单一同位素质量: 368.10848215
• SMILES: c1(c(nccc1NCc1c(Oc2cc(c(cc2)F)F)nccc1)OC)C#N
• Canonical SMILES: COc1nccc(c1C#N)NCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H14F2N4O2/c1-26-19-14(10-22)17(6-8-24-19)25-11-12-3-2-7-23-18(12)27-13-4-5-15(20)16(21)9-13/h2-9H,11H2,1H3,(H,24,25)
• InChIKey: FVECLWNZDCOSJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}amino)-2-methoxypyridine-3-carbonitrile
• IUPAC传统名: 4-({[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}amino)-2-methoxypyridine-3-carbonitrile
• 别名: 4-({[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}amino)-2-methoxynicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.405684
• LogD (pH = 7.4): 3.4081516
• Log P: 3.4081833
• 摩尔折射率: 96.036 cm^3
• 极化性: 35.19338 Å^3
• 极化表面积: 80.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.98
• LOG S: -5.55
• 极化表面积: 80.06 Å^2
• 可自由旋转的化学键: 6