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

• ChemBase编号: 549274
• 分子式: C14H15N5O
• 平均质量: 269.3018
• 单一同位素质量: 269.12766013
• SMILES: c1(c2c(c(nc3c2COCC3)N)C#N)[nH]nc(c1)CC
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1[nH]nc(c1)CC)COCC2
• InChI: InChI=1S/C14H15N5O/c1-2-8-5-12(19-18-8)13-9(6-15)14(16)17-11-3-4-20-7-10(11)13/h5H,2-4,7H2,1H3,(H2,16,17)(H,18,19)
• InChIKey: MDFKYFAXTFPNTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.451691
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0226624
• LogD (pH = 7.4): 1.0259637
• Log P: 1.0260063
• 摩尔折射率: 76.855 cm^3
• 极化性: 29.163784 Å^3
• 极化表面积: 100.61 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.91
• LOG S: -3.06
• 极化表面积: 100.61 Å^2
• 可自由旋转的化学键: 2