3,3-dimethyl-6-[(2-methylprop-2-en-1-yl)oxy]-8-(pyrrolidin-1-yl)-1H,3H,4H-pyrano[3,4-c]pyridine-5-carbonitrile

• ChemBase编号: 225067
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(c2c(c(c(n1)OCC(=C)C)C#N)CC(OC2)(C)C)N1CCCC1
• Canonical SMILES: N#Cc1c(OCC(=C)C)nc(c2c1CC(C)(C)OC2)N1CCCC1
• InChI: InChI=1S/C19H25N3O2/c1-13(2)11-23-18-15(10-20)14-9-19(3,4)24-12-16(14)17(21-18)22-7-5-6-8-22/h1,5-9,11-12H2,2-4H3
• InChIKey: XYOALYSCSYXAMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-6-[(2-methylprop-2-en-1-yl)oxy]-8-(pyrrolidin-1-yl)-1H,3H,4H-pyrano[3,4-c]pyridine-5-carbonitrile
• IUPAC传统名: 3,3-dimethyl-6-[(2-methylprop-2-en-1-yl)oxy]-8-(pyrrolidin-1-yl)-1H,4H-pyrano[3,4-c]pyridine-5-carbonitrile

登记号

• PubChem SID: 164280977
• PubChem CID: 56723653

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.744172
• LogD (pH = 7.4): 3.7441826
• Log P: 3.7441828
• 摩尔折射率: 96.0609 cm^3
• 极化性: 35.93162 Å^3
• 极化表面积: 58.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds