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

• ChemBase编号: 383392
• 分子式: C19H18N6O
• 平均质量: 346.38582
• 单一同位素质量: 346.15420923
• SMILES: c1(c(c(c(nc1N)c1ccc(cc1)O)C)c1cnc(nc1)N(C)C)C#N
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1cnc(nc1)N(C)C)C)c1ccc(cc1)O
• InChI: InChI=1S/C19H18N6O/c1-11-16(13-9-22-19(23-10-13)25(2)3)15(8-20)18(21)24-17(11)12-4-6-14(26)7-5-12/h4-7,9-10,26H,1-3H3,(H2,21,24)
• InChIKey: VEOMQXWSFGXAHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[2-(dimethylamino)pyrimidin-5-yl]-6-(4-hydroxyphenyl)-5-methylpyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-[2-(dimethylamino)pyrimidin-5-yl]-6-(4-hydroxyphenyl)-5-methylpyridine-3-carbonitrile
• 别名: 2-amino-4-[2-(dimethylamino)pyrimidin-5-yl]-6-(4-hydroxyphenyl)-5-methylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 9.014964
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 3.1282394
• LogD (pH = 7.4): 3.1202993
• Log P: 3.1306777
• 摩尔折射率: 102.598 cm^3
• 极化性: 39.7272 Å^3
• 极化表面积: 111.95 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: 3.36
• LOG S: -4.28
• 极化表面积: 111.95 Å^2
• 可自由旋转的化学键: 3