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

• ChemBase编号: 439897
• 分子式: C20H17N5O
• 平均质量: 343.38188
• 单一同位素质量: 343.14331019
• SMILES: c1(c(c2c(nc1N)CCOC2)c1cnc(nc1)c1c(C)cccc1)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cnc(nc1)c1ccccc1C)COCC2
• InChI: InChI=1S/C20H17N5O/c1-12-4-2-3-5-14(12)20-23-9-13(10-24-20)18-15(8-21)19(22)25-17-6-7-26-11-16(17)18/h2-5,9-10H,6-7,11H2,1H3,(H2,22,25)
• InChIKey: JOEUSAIJYKCXNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.378353
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9386625
• LogD (pH = 7.4): 2.9398427
• Log P: 2.939858
• 摩尔折射率: 111.1883 cm^3
• 极化性: 39.03331 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: 3.23
• LOG S: -4.73
• 极化表面积: 97.71 Å^2
• 可自由旋转的化学键: 2