N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-2,5-dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase编号: 447628
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c12c(nc(nc2NCC(c2c(C)cccc2)N(C)C)C)oc(n1)C
• Canonical SMILES: Cc1nc(NCC(c2ccccc2C)N(C)C)c2c(n1)oc(n2)C
• InChI: InChI=1S/C18H23N5O/c1-11-8-6-7-9-14(11)15(23(4)5)10-19-17-16-18(21-12(2)20-17)24-13(3)22-16/h6-9,15H,10H2,1-5H3,(H,19,20,21)
• InChIKey: ITMUMPDWZOFYFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-2,5-dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC传统名: N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-2,5-dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• 别名: N~2~-(2,5-dimethyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)-N~1~,N~1~-dimethyl-1-(2-methylphenyl)ethane-1,2-diamine

理论计算性质

JChem

• Acid pKa: 15.778783
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.004445707
• LogD (pH = 7.4): 1.7516748
• Log P: 3.0693913
• 摩尔折射率: 96.2555 cm^3
• 极化性: 36.29591 Å^3
• 极化表面积: 67.08 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: 5
• 质子供体: 1
• Log P: 3.34
• LOG S: -3.42
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 5