N-({2-[(dimethylamino)methyl]phenyl}methyl)-N,2,5-trimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase编号: 458027
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c12c(nc(nc1N(Cc1c(CN(C)C)cccc1)C)C)oc(n2)C
• Canonical SMILES: CN(Cc1ccccc1CN(c1nc(C)nc2c1nc(o2)C)C)C
• InChI: InChI=1S/C18H23N5O/c1-12-19-17(16-18(20-12)24-13(2)21-16)23(5)11-15-9-7-6-8-14(15)10-22(3)4/h6-9H,10-11H2,1-5H3
• InChIKey: AYIJZRHXNAVHMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[(dimethylamino)methyl]phenyl}methyl)-N,2,5-trimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC传统名: N-({2-[(dimethylamino)methyl]phenyl}methyl)-N,2,5-trimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• 别名: N-{2-[(dimethylamino)methyl]benzyl}-N,2,5-trimethyl[1,3]oxazolo[5,4-d]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.09516942
• LogD (pH = 7.4): 1.6087468
• Log P: 3.0857787
• 摩尔折射率: 96.3025 cm^3
• 极化性: 36.368874 Å^3
• 极化表面积: 58.29 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: 0
• Log P: 2.65
• LOG S: -2.83
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 5