2-amino-4-[2-(furan-2-yl)pyrimidin-5-yl]-6-(4-methoxyphenyl)pyridine-3-carbonitrile

• ChemBase编号: 621714
• 分子式: C21H15N5O2
• 平均质量: 369.3761
• 单一同位素质量: 369.12257475
• SMILES: c1(c(nc(cc1c1cnc(nc1)c1occc1)c1ccc(cc1)OC)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnc(nc1)c1ccco1)c1ccc(cc1)OC
• InChI: InChI=1S/C21H15N5O2/c1-27-15-6-4-13(5-7-15)18-9-16(17(10-22)20(23)26-18)14-11-24-21(25-12-14)19-3-2-8-28-19/h2-9,11-12H,1H3,(H2,23,26)
• InChIKey: YZKHFPXRPUUFAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[2-(furan-2-yl)pyrimidin-5-yl]-6-(4-methoxyphenyl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-[2-(furan-2-yl)pyrimidin-5-yl]-6-(4-methoxyphenyl)pyridine-3-carbonitrile
• 别名: 2-amino-4-[2-(2-furyl)pyrimidin-5-yl]-6-(4-methoxyphenyl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.193533
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.4237235
• LogD (pH = 7.4): 3.4240994
• Log P: 3.4241042
• 摩尔折射率: 115.4665 cm^3
• 极化性: 42.22683 Å^3
• 极化表面积: 110.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.33
• LOG S: -5.0
• 极化表面积: 110.85 Å^2
• 可自由旋转的化学键: 4