2-amino-4-[4-(4-hydroxybut-1-yn-1-yl)phenyl]-7-methyl-5H,7H-furo[3,4-b]pyridine-3-carbonitrile

• ChemBase编号: 824923
• 分子式: C19H17N3O2
• 平均质量: 319.35718
• 单一同位素质量: 319.1320768
• SMILES: c12c(nc(c(c1c1ccc(C#CCCO)cc1)C#N)N)C(OC2)C
• Canonical SMILES: OCCC#Cc1ccc(cc1)c1c2COC(c2nc(c1C#N)N)C
• InChI: InChI=1S/C19H17N3O2/c1-12-18-16(11-24-12)17(15(10-20)19(21)22-18)14-7-5-13(6-8-14)4-2-3-9-23/h5-8,12,23H,3,9,11H2,1H3,(H2,21,22)
• InChIKey: PCWIQBPYHKMTQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[4-(4-hydroxybut-1-yn-1-yl)phenyl]-7-methyl-5H,7H-furo[3,4-b]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-[4-(4-hydroxybut-1-yn-1-yl)phenyl]-7-methyl-5H,7H-furo[3,4-b]pyridine-3-carbonitrile
• 别名: 2-amino-4-[4-(4-hydroxybut-1-yn-1-yl)phenyl]-7-methyl-5,7-dihydrofuro[3,4-b]pyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 15.596149
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2966897
• LogD (pH = 7.4): 2.2968204
• Log P: 2.296822
• 摩尔折射率: 91.069 cm^3
• 极化性: 35.711025 Å^3
• 极化表面积: 92.16 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: 3.22
• LOG S: -4.54
• 极化表面积: 92.16 Å^2
• 可自由旋转的化学键: 4