2-amino-6-(1-methyl-1H-pyrrol-3-yl)-4-[5-(oxan-2-yl)furan-2-yl]pyridine-3-carbonitrile

• ChemBase编号: 719155
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c1(c(c2oc(cc2)C2OCCCC2)cc(c2cn(cc2)C)nc1N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(o1)C1CCCCO1)c1ccn(c1)C
• InChI: InChI=1S/C20H20N4O2/c1-24-8-7-13(12-24)16-10-14(15(11-21)20(22)23-16)17-5-6-19(26-17)18-4-2-3-9-25-18/h5-8,10,12,18H,2-4,9H2,1H3,(H2,22,23)
• InChIKey: PWMWBIFHVKUAJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(1-methyl-1H-pyrrol-3-yl)-4-[5-(oxan-2-yl)furan-2-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(1-methylpyrrol-3-yl)-4-[5-(oxan-2-yl)furan-2-yl]pyridine-3-carbonitrile
• 别名: 2-amino-6-(1-methyl-1H-pyrrol-3-yl)-4-[5-(tetrahydro-2H-pyran-2-yl)-2-furyl]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 18.939457
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1271803
• LogD (pH = 7.4): 3.1272197
• Log P: 3.1272202
• 摩尔折射率: 99.8402 cm^3
• 极化性: 39.83072 Å^3
• 极化表面积: 90.0 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: 3.45
• LOG S: -4.95
• 极化表面积: 90.0 Å^2
• 可自由旋转的化学键: 3