2-amino-6-(6-methoxynaphthalen-2-yl)-4-(pyridin-3-yl)pyridine-3-carbonitrile

• ChemBase编号: 699885
• 分子式: C22H16N4O
• 平均质量: 352.38864
• 单一同位素质量: 352.13241115
• SMILES: c1(c(nc(cc1c1cnccc1)c1cc2c(cc(cc2)OC)cc1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cccnc1)c1ccc2c(c1)ccc(c2)OC
• InChI: InChI=1S/C22H16N4O/c1-27-18-7-6-14-9-16(5-4-15(14)10-18)21-11-19(17-3-2-8-25-13-17)20(12-23)22(24)26-21/h2-11,13H,1H3,(H2,24,26)
• InChIKey: PWTPXCRIVJSMBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(6-methoxynaphthalen-2-yl)-4-(pyridin-3-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(6-methoxynaphthalen-2-yl)-4-(pyridin-3-yl)pyridine-3-carbonitrile
• 别名: 2'-amino-6'-(6-methoxy-2-naphthyl)-3,4'-bipyridine-3'-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.234463
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6275249
• LogD (pH = 7.4): 3.6710443
• Log P: 3.6716352
• 摩尔折射率: 105.2935 cm^3
• 极化性: 43.610172 Å^3
• 极化表面积: 84.82 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: 4
• 质子供体: 1
• Log P: 4.48
• LOG S: -5.86
• 极化表面积: 84.82 Å^2
• 可自由旋转的化学键: 3