N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-1-{7-methylthieno[3,2-d]pyrimidin-4-yl}piperidin-4-amine

• ChemBase编号: 727906
• 分子式: C17H22N6O2S
• 平均质量: 374.46058
• 单一同位素质量: 374.15249497
• SMILES: c12c(N3CCC(CC3)NCCOc3nonc3C)ncnc2c(cs1)C
• Canonical SMILES: Cc1nonc1OCCNC1CCN(CC1)c1ncnc2c1scc2C
• InChI: InChI=1S/C17H22N6O2S/c1-11-9-26-15-14(11)19-10-20-16(15)23-6-3-13(4-7-23)18-5-8-24-17-12(2)21-25-22-17/h9-10,13,18H,3-8H2,1-2H3
• InChIKey: DHDJYQKZNBKRPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-1-{7-methylthieno[3,2-d]pyrimidin-4-yl}piperidin-4-amine
• IUPAC传统名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-1-{7-methylthieno[3,2-d]pyrimidin-4-yl}piperidin-4-amine
• 别名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.0171171
• LogD (pH = 7.4): 0.2177801
• Log P: 2.1300142
• 摩尔折射率: 101.4579 cm^3
• 极化性: 38.48158 Å^3
• 极化表面积: 89.2 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: 7
• 质子供体: 1
• Log P: 2.85
• LOG S: -3.36
• 极化表面积: 89.2 Å^2
• 可自由旋转的化学键: 6