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

• ChemBase编号: 781545
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: c1(nc(nc2c1cccc2)CCN)N(Cc1nc(no1)CC(C)C)C
• Canonical SMILES: NCCc1nc2ccccc2c(n1)N(Cc1onc(n1)CC(C)C)C
• InChI: InChI=1S/C18H24N6O/c1-12(2)10-16-21-17(25-23-16)11-24(3)18-13-6-4-5-7-14(13)20-15(22-18)8-9-19/h4-7,12H,8-11,19H2,1-3H3
• InChIKey: USGYNHQFBCCIST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5138467
• LogD (pH = 7.4): 1.6604977
• Log P: 3.6595223
• 摩尔折射率: 99.1827 cm^3
• 极化性: 37.983437 Å^3
• 极化表面积: 93.96 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: 6
• 质子供体: 1
• Log P: 2.12
• LOG S: -2.48
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 7