N-[2-(dimethylamino)ethyl]-2-methyl-N-[(3-methylthiophen-2-yl)methyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase编号: 782577
• 分子式: C16H21N5OS
• 平均质量: 331.43584
• 单一同位素质量: 331.14668132
• SMILES: c12nc(oc1ncnc2N(Cc1c(ccs1)C)CCN(C)C)C
• Canonical SMILES: CN(CCN(c1ncnc2c1nc(o2)C)Cc1sccc1C)C
• InChI: InChI=1S/C16H21N5OS/c1-11-5-8-23-13(11)9-21(7-6-20(3)4)15-14-16(18-10-17-15)22-12(2)19-14/h5,8,10H,6-7,9H2,1-4H3
• InChIKey: RQYYPRQPAOPDOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.19738556
• LogD (pH = 7.4): 1.5331229
• Log P: 2.7588036
• 摩尔折射率: 93.0856 cm^3
• 极化性: 35.031742 Å^3
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.87
• LOG S: -3.06
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 6