2-amino-6-(4-hydroxyphenyl)-4-[2-(propan-2-yl)pyrimidin-5-yl]pyridine-3-carbonitrile

• ChemBase编号: 727027
• 分子式: C19H17N5O
• 平均质量: 331.37118
• 单一同位素质量: 331.14331019
• SMILES: c1(c(nc(cc1c1cnc(nc1)C(C)C)c1ccc(cc1)O)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnc(nc1)C(C)C)c1ccc(cc1)O
• InChI: InChI=1S/C19H17N5O/c1-11(2)19-22-9-13(10-23-19)15-7-17(24-18(21)16(15)8-20)12-3-5-14(25)6-4-12/h3-7,9-11,25H,1-2H3,(H2,21,24)
• InChIKey: HHBGCLKMSWUDQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.997855
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.6267548
• LogD (pH = 7.4): 3.616645
• Log P: 3.6274335
• 摩尔折射率: 97.008 cm^3
• 极化性: 38.610474 Å^3
• 极化表面积: 108.71 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: 2
• Log P: 2.66
• LOG S: -3.57
• 极化表面积: 108.71 Å^2
• 可自由旋转的化学键: 3