2-(2-aminoethyl)-N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}quinazolin-4-amine

• ChemBase编号: 393560
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1(nc(nc2c1cccc2)CCN)N(Cc1nc(on1)CC(C)C)CC
• Canonical SMILES: NCCc1nc2ccccc2c(n1)N(Cc1noc(n1)CC(C)C)CC
• InChI: InChI=1S/C19H26N6O/c1-4-25(12-17-22-18(26-24-17)11-13(2)3)19-14-7-5-6-8-15(14)21-16(23-19)9-10-20/h5-8,13H,4,9-12,20H2,1-3H3
• InChIKey: IFXPLELYPLNMJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-aminoethyl)-N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}quinazolin-4-amine
• IUPAC传统名: 2-(2-aminoethyl)-N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}quinazolin-4-amine
• 别名: 2-(2-aminoethyl)-N-ethyl-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]quinazolin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.86412466
• LogD (pH = 7.4): 2.01041
• Log P: 4.0093064
• 摩尔折射率: 103.9313 cm^3
• 极化性: 39.82653 Å^3
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.64
• LOG S: -3.03
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 8