2-amino-6-(furan-2-yl)-4-[5-(oxolan-2-yl)thiophen-2-yl]pyridine-3-carbonitrile

• ChemBase编号: 845782
• 分子式: C18H15N3O2S
• 平均质量: 337.3956
• 单一同位素质量: 337.08849774
• SMILES: c1(c(c2sc(cc2)C2OCCC2)cc(nc1N)c1occc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(s1)C1CCCO1)c1ccco1
• InChI: InChI=1S/C18H15N3O2S/c19-10-12-11(9-13(21-18(12)20)14-3-1-7-22-14)16-5-6-17(24-16)15-4-2-8-23-15/h1,3,5-7,9,15H,2,4,8H2,(H2,20,21)
• InChIKey: URNNDQPVDODSQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.810957
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3686748
• LogD (pH = 7.4): 3.3686776
• Log P: 3.3686776
• 摩尔折射率: 92.3802 cm^3
• 极化性: 37.16939 Å^3
• 极化表面积: 85.07 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: 1
• Log P: 3.72
• LOG S: -5.1
• 极化表面积: 85.07 Å^2
• 可自由旋转的化学键: 3