2-amino-4-[5-(hydroxymethyl)furan-2-yl]-5-methyl-6-(5-methylthiophen-2-yl)pyridine-3-carbonitrile

• ChemBase编号: 585731
• 分子式: C17H15N3O2S
• 平均质量: 325.3849
• 单一同位素质量: 325.08849774
• SMILES: c1(c2c(c(nc(c3sc(cc3)C)c2C)N)C#N)oc(cc1)CO
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1ccc(o1)CO)C)c1ccc(s1)C
• InChI: InChI=1S/C17H15N3O2S/c1-9-3-6-14(23-9)16-10(2)15(12(7-18)17(19)20-16)13-5-4-11(8-21)22-13/h3-6,21H,8H2,1-2H3,(H2,19,20)
• InChIKey: PDOWFYKVBRRDKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[5-(hydroxymethyl)furan-2-yl]-5-methyl-6-(5-methylthiophen-2-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-[5-(hydroxymethyl)furan-2-yl]-5-methyl-6-(5-methylthiophen-2-yl)pyridine-3-carbonitrile
• 别名: 2-amino-4-[5-(hydroxymethyl)-2-furyl]-5-methyl-6-(5-methyl-2-thienyl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 13.746002
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2068121
• LogD (pH = 7.4): 3.20683
• Log P: 3.2068305
• 摩尔折射率: 90.6087 cm^3
• 极化性: 35.820805 Å^3
• 极化表面积: 96.07 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: 4
• 质子供体: 2
• Log P: 3.5
• LOG S: -4.83
• 极化表面积: 96.07 Å^2
• 可自由旋转的化学键: 3