2-amino-4-[2-(furan-2-yl)pyrimidin-5-yl]-6-(4-hydroxyphenyl)-5-methylpyridine-3-carbonitrile

• ChemBase编号: 437554
• 分子式: C21H15N5O2
• 平均质量: 369.3761
• 单一同位素质量: 369.12257475
• SMILES: c1(c(c(c(nc1N)c1ccc(cc1)O)C)c1cnc(nc1)c1occc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1cnc(nc1)c1ccco1)C)c1ccc(cc1)O
• InChI: InChI=1S/C21H15N5O2/c1-12-18(14-10-24-21(25-11-14)17-3-2-8-28-17)16(9-22)20(23)26-19(12)13-4-6-15(27)7-5-13/h2-8,10-11,27H,1H3,(H2,23,26)
• InChIKey: WXTXLUCKDIGBDE-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-hydroxyphenyl)-5-methylpyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-[2-(furan-2-yl)pyrimidin-5-yl]-6-(4-hydroxyphenyl)-5-methylpyridine-3-carbonitrile
• 别名: 2-amino-4-[2-(2-furyl)pyrimidin-5-yl]-6-(4-hydroxyphenyl)-5-methylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 9.014805
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.8395267
• LogD (pH = 7.4): 3.8301594
• Log P: 3.8405447
• 摩尔折射率: 116.0254 cm^3
• 极化性: 42.071766 Å^3
• 极化表面积: 121.85 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: 6
• 质子供体: 2
• Log P: 3.2
• LOG S: -4.31
• 极化表面积: 121.85 Å^2
• 可自由旋转的化学键: 3