2-amino-4-[3-(1H-pyrazol-1-ylmethyl)phenyl]-5H,7H,8H-pyrano[4,3-b]pyridine-3-carbonitrile

• ChemBase编号: 521461
• 分子式: C19H17N5O
• 平均质量: 331.37118
• 单一同位素质量: 331.14331019
• SMILES: c1(c(c2c(nc1N)CCOC2)c1cc(Cn2nccc2)ccc1)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cccc(c1)Cn1cccn1)COCC2
• InChI: InChI=1S/C19H17N5O/c20-10-15-18(16-12-25-8-5-17(16)23-19(15)21)14-4-1-3-13(9-14)11-24-7-2-6-22-24/h1-4,6-7,9H,5,8,11-12H2,(H2,21,23)
• InChIKey: LUSHAHYYVSNPOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[3-(1H-pyrazol-1-ylmethyl)phenyl]-5H,7H,8H-pyrano[4,3-b]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-[3-(pyrazol-1-ylmethyl)phenyl]-5H,7H,8H-pyrano[4,3-b]pyridine-3-carbonitrile
• 别名: 2-amino-4-[3-(1H-pyrazol-1-ylmethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.482168
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.117424
• LogD (pH = 7.4): 2.1221874
• Log P: 2.1222484
• 摩尔折射率: 107.5877 cm^3
• 极化性: 36.92117 Å^3
• 极化表面积: 89.75 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: 2.23
• LOG S: -3.79
• 极化表面积: 89.75 Å^2
• 可自由旋转的化学键: 3