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

• ChemBase编号: 672433
• 分子式: C19H15N3O2
• 平均质量: 317.3413
• 单一同位素质量: 317.11642674
• SMILES: c1(c2c(nc(c1C#N)N)C(OC2)C)c1c(c2occc2)cccc1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccccc1c1ccco1)COC2C
• InChI: InChI=1S/C19H15N3O2/c1-11-18-15(10-24-11)17(14(9-20)19(21)22-18)13-6-3-2-5-12(13)16-7-4-8-23-16/h2-8,11H,10H2,1H3,(H2,21,22)
• InChIKey: MRLQSMVCZBJHKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.07222
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0090768
• LogD (pH = 7.4): 3.0091379
• Log P: 3.0091386
• 摩尔折射率: 91.3933 cm^3
• 极化性: 36.686592 Å^3
• 极化表面积: 85.07 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.56
• LOG S: -4.82
• 极化表面积: 85.07 Å^2
• 可自由旋转的化学键: 2