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

• ChemBase编号: 792086
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(nc(nc2c1cccc2)CCN)N1CCC(Cc2nc(on2)C2CC2)CC1
• Canonical SMILES: NCCc1nc(N2CCC(CC2)Cc2noc(n2)C2CC2)c2c(n1)cccc2
• InChI: InChI=1S/C21H26N6O/c22-10-7-18-23-17-4-2-1-3-16(17)20(24-18)27-11-8-14(9-12-27)13-19-25-21(28-26-19)15-5-6-15/h1-4,14-15H,5-13,22H2
• InChIKey: SBTSLOPFKCWVNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5760601
• LogD (pH = 7.4): 1.7236335
• Log P: 3.7229097
• 摩尔折射率: 109.6778 cm^3
• 极化性: 41.973213 Å^3
• 极化表面积: 93.96 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: 6
• 质子供体: 1
• Log P: 2.23
• LOG S: -2.86
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 6