2-amino-4-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-5H,7H,8H-pyrano[4,3-b]pyridine-3-carbonitrile

• ChemBase编号: 698024
• 分子式: C18H17N3O3
• 平均质量: 323.34588
• 单一同位素质量: 323.12699142
• SMILES: c1(c(c(nc2c1COCC2)N)C#N)c1cc2c(cc1C)OCCO2
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cc3OCCOc3cc1C)COCC2
• InChI: InChI=1S/C18H17N3O3/c1-10-6-15-16(24-5-4-23-15)7-11(10)17-12(8-19)18(20)21-14-2-3-22-9-13(14)17/h6-7H,2-5,9H2,1H3,(H2,20,21)
• InChIKey: OQDJRTBUQGRRQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-5H,7H,8H-pyrano[4,3-b]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-5H,7H,8H-pyrano[4,3-b]pyridine-3-carbonitrile
• 别名: 2-amino-4-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.478775
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9911926
• LogD (pH = 7.4): 1.9964023
• Log P: 1.9964691
• 摩尔折射率: 90.0703 cm^3
• 极化性: 34.824562 Å^3
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.55
• LOG S: -4.0
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 1