2-amino-6-{4-[(dimethylamino)methyl]thiophen-2-yl}-4-[5-(hydroxymethyl)furan-2-yl]pyridine-3-carbonitrile

• ChemBase编号: 851887
• 分子式: C18H18N4O2S
• 平均质量: 354.42612
• 单一同位素质量: 354.11504684
• SMILES: c1(c(c2oc(cc2)CO)cc(nc1N)c1scc(c1)CN(C)C)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(o1)CO)c1scc(c1)CN(C)C
• InChI: InChI=1S/C18H18N4O2S/c1-22(2)8-11-5-17(25-10-11)15-6-13(14(7-19)18(20)21-15)16-4-3-12(9-23)24-16/h3-6,10,23H,8-9H2,1-2H3,(H2,20,21)
• InChIKey: YAEYXNZZUYNIBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.744968
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8853165
• LogD (pH = 7.4): 0.86616176
• Log P: 1.988945
• 摩尔折射率: 99.0539 cm^3
• 极化性: 39.34877 Å^3
• 极化表面积: 99.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.34
• LOG S: -3.04
• 极化表面积: 99.31 Å^2
• 可自由旋转的化学键: 5