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

• ChemBase编号: 852089
• 分子式: C19H17N5O
• 平均质量: 331.37118
• 单一同位素质量: 331.14331019
• SMILES: c12c(c(c(nc1C(OC2)C)N)C#N)c1c(cc(n2nccc2)cc1)C
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(cc1C)n1cccn1)COC2C
• InChI: InChI=1S/C19H17N5O/c1-11-8-13(24-7-3-6-22-24)4-5-14(11)17-15(9-20)19(21)23-18-12(2)25-10-16(17)18/h3-8,12H,10H2,1-2H3,(H2,21,23)
• InChIKey: UNWXAURXWYRLJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.12196
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.900659
• LogD (pH = 7.4): 2.9009035
• Log P: 2.9009066
• 摩尔折射率: 97.2691 cm^3
• 极化性: 37.684902 Å^3
• 极化表面积: 89.75 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: 3.31
• LOG S: -4.71
• 极化表面积: 89.75 Å^2
• 可自由旋转的化学键: 2