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

• ChemBase编号: 494705
• 分子式: C15H16ClN5O
• 平均质量: 317.77344
• 单一同位素质量: 317.10433784
• SMILES: c1(c2c(c(nc3c2COCC3)N)C#N)c(n(nc1CC)C)Cl
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1c(CC)nn(c1Cl)C)COCC2
• InChI: InChI=1S/C15H16ClN5O/c1-3-10-13(14(16)21(2)20-10)12-8(6-17)15(18)19-11-4-5-22-7-9(11)12/h3-5,7H2,1-2H3,(H2,18,19)
• InChIKey: GPCPTXOZQSWHIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.309423
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5481858
• LogD (pH = 7.4): 1.5487297
• Log P: 1.5487366
• 摩尔折射率: 96.9994 cm^3
• 极化性: 32.85739 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: 2.59
• LOG S: -3.99
• 极化表面积: 89.75 Å^2
• 可自由旋转的化学键: 2