2-amino-4-[5-(hydroxymethyl)furan-2-yl]-6-[3-(pyrrolidin-1-yl)phenyl]pyridine-3-carbonitrile

• ChemBase编号: 658222
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: c1(c(c2oc(cc2)CO)cc(nc1N)c1cc(N2CCCC2)ccc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(o1)CO)c1cccc(c1)N1CCCC1
• InChI: InChI=1S/C21H20N4O2/c22-12-18-17(20-7-6-16(13-26)27-20)11-19(24-21(18)23)14-4-3-5-15(10-14)25-8-1-2-9-25/h3-7,10-11,26H,1-2,8-9,13H2,(H2,23,24)
• InChIKey: ZMMSYNSKGODKSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[5-(hydroxymethyl)furan-2-yl]-6-[3-(pyrrolidin-1-yl)phenyl]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-[5-(hydroxymethyl)furan-2-yl]-6-[3-(pyrrolidin-1-yl)phenyl]pyridine-3-carbonitrile
• 别名: 2-amino-4-[5-(hydroxymethyl)-2-furyl]-6-(3-pyrrolidin-1-ylphenyl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 13.745327
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6696703
• LogD (pH = 7.4): 2.7825937
• Log P: 2.7842414
• 摩尔折射率: 105.5909 cm^3
• 极化性: 41.43398 Å^3
• 极化表面积: 99.31 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: 4
• 质子供体: 2
• Log P: 2.95
• LOG S: -4.61
• 极化表面积: 99.31 Å^2
• 可自由旋转的化学键: 4