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

• ChemBase编号: 517386
• 分子式: C18H15N5OS
• 平均质量: 349.4096
• 单一同位素质量: 349.09973113
• SMILES: c1(c(c(c(nc1N)c1ccc(cc1)O)C)c1cnc(nc1)SC)C#N
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1cnc(nc1)SC)C)c1ccc(cc1)O
• InChI: InChI=1S/C18H15N5OS/c1-10-15(12-8-21-18(25-2)22-9-12)14(7-19)17(20)23-16(10)11-3-5-13(24)6-4-11/h3-6,8-9,24H,1-2H3,(H2,20,23)
• InChIKey: XAAFTACTPHRXIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.014844
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.6496897
• LogD (pH = 7.4): 3.6404862
• Log P: 3.650851
• 摩尔折射率: 100.9283 cm^3
• 极化性: 39.829323 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: 3.3
• LOG S: -4.25
• 极化表面积: 108.71 Å^2
• 可自由旋转的化学键: 3