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

• ChemBase编号: 768910
• 分子式: C18H15N5OS
• 平均质量: 349.4096
• 单一同位素质量: 349.09973113
• SMILES: c1(c(nc(cc1c1cnc(nc1)SC)c1ccc(cc1)OC)N)C#N
• Canonical SMILES: COc1ccc(cc1)c1nc(N)c(c(c1)c1cnc(nc1)SC)C#N
• InChI: InChI=1S/C18H15N5OS/c1-24-13-5-3-11(4-6-13)16-7-14(15(8-19)17(20)23-16)12-9-21-18(25-2)22-10-12/h3-7,9-10H,1-2H3,(H2,20,23)
• InChIKey: WOZIGAQVPZSIPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.198448
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.2828646
• LogD (pH = 7.4): 3.283318
• Log P: 3.2833238
• 摩尔折射率: 100.3694 cm^3
• 极化性: 39.984253 Å^3
• 极化表面积: 97.71 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: 5
• 质子供体: 1
• Log P: 3.43
• LOG S: -4.94
• 极化表面积: 97.71 Å^2
• 可自由旋转的化学键: 4