N,2-dimethyl-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}pyrido[2,3-d]pyrimidin-4-amine

• ChemBase编号: 648462
• 分子式: C16H20N6O
• 平均质量: 312.3696
• 单一同位素质量: 312.16985929
• SMILES: c1(c2c(nc(n1)C)nccc2)N(Cc1nc(no1)CC(C)C)C
• Canonical SMILES: CC(Cc1noc(n1)CN(c1nc(C)nc2c1cccn2)C)C
• InChI: InChI=1S/C16H20N6O/c1-10(2)8-13-20-14(23-21-13)9-22(4)16-12-6-5-7-17-15(12)18-11(3)19-16/h5-7,10H,8-9H2,1-4H3
• InChIKey: UBRSBSRPJFYFNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}pyrido[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N,2-dimethyl-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}pyrido[2,3-d]pyrimidin-4-amine
• 别名: N-[(3-isobutyl-1,2,4-oxadiazol-5-yl)methyl]-N,2-dimethylpyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.5319364
• LogD (pH = 7.4): 3.53198
• Log P: 3.5319805
• 摩尔折射率: 90.5395 cm^3
• 极化性: 33.06581 Å^3
• 极化表面积: 80.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.66
• LOG S: -3.96
• 极化表面积: 80.83 Å^2
• 可自由旋转的化学键: 5