6-{[2-(dimethylamino)ethyl]amino}-3,3-dimethyl-8-(2-methylpropyl)-1H,3H,4H-pyrano[3,4-c]pyridine-5-carbonitrile

• ChemBase编号: 196230
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: c1(c2c(c(nc1NCCN(C)C)CC(C)C)COC(C2)(C)C)C#N
• Canonical SMILES: N#Cc1c(NCCN(C)C)nc(c2c1CC(C)(C)OC2)CC(C)C
• InChI: InChI=1S/C19H30N4O/c1-13(2)9-17-16-12-24-19(3,4)10-14(16)15(11-20)18(22-17)21-7-8-23(5)6/h13H,7-10,12H2,1-6H3,(H,21,22)
• InChIKey: DBZXQFVENKNJAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[2-(dimethylamino)ethyl]amino}-3,3-dimethyl-8-(2-methylpropyl)-1H,3H,4H-pyrano[3,4-c]pyridine-5-carbonitrile
• IUPAC传统名: 6-{[2-(dimethylamino)ethyl]amino}-3,3-dimethyl-8-(2-methylpropyl)-1H,4H-pyrano[3,4-c]pyridine-5-carbonitrile

登记号

• PubChem SID: 164252140
• PubChem CID: 907298

理论计算性质

• Acid pKa: 18.057165
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.15638039
• LogD (pH = 7.4): 1.5477761
• Log P: 2.8738604
• 摩尔折射率: 100.4508 cm^3
• 极化性: 37.67102 Å^3
• 极化表面积: 61.18 Å^2
• 可自由旋转的化学键: 6
• 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