2-(4-{2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}quinazolin-2-yl)ethan-1-amine

• ChemBase编号: 530793
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: c1(N2C(c3nc(no3)CCOC)CCCC2)nc(nc2c1cccc2)CCN
• Canonical SMILES: COCCc1noc(n1)C1CCCCN1c1nc(CCN)nc2c1cccc2
• InChI: InChI=1S/C20H26N6O2/c1-27-13-10-18-24-20(28-25-18)16-8-4-5-12-26(16)19-14-6-2-3-7-15(14)22-17(23-19)9-11-21/h2-3,6-7,16H,4-5,8-13,21H2,1H3
• InChIKey: RHAGVNGMJCSVFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}quinazolin-2-yl)ethan-1-amine
• IUPAC传统名: 2-(4-{2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}quinazolin-2-yl)ethanamine
• 别名: 2-(4-{2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}quinazolin-2-yl)ethanamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.0692155
• LogD (pH = 7.4): 1.2149255
• Log P: 3.2136173
• 摩尔折射率: 108.4463 cm^3
• 极化性: 41.63077 Å^3
• 极化表面积: 103.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.11
• LOG S: -1.93
• 极化表面积: 103.19 Å^2
• 可自由旋转的化学键: 7