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

• ChemBase编号: 663014
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(c(c2c(nc1N)CCOC2)c1cnc(nc1)C1CCCCC1)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cnc(nc1)C1CCCCC1)COCC2
• InChI: InChI=1S/C19H21N5O/c20-8-14-17(15-11-25-7-6-16(15)24-18(14)21)13-9-22-19(23-10-13)12-4-2-1-3-5-12/h9-10,12H,1-7,11H2,(H2,21,24)
• InChIKey: ZYWDOMQFRUSRNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.379631
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5713599
• LogD (pH = 7.4): 2.5726101
• Log P: 2.572626
• 摩尔折射率: 96.5626 cm^3
• 极化性: 37.216877 Å^3
• 极化表面积: 97.71 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: 5
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.18
• 极化表面积: 97.71 Å^2
• 可自由旋转的化学键: 2