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

• ChemBase编号: 708197
• 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(CCc1nc(on1)C(C)C)C
• Canonical SMILES: NCCc1nc(N(CCc2noc(n2)C(C)C)C)c2c(n1)cccc2
• InChI: InChI=1S/C18H24N6O/c1-12(2)18-22-16(23-25-18)9-11-24(3)17-13-6-4-5-7-14(13)20-15(21-17)8-10-19/h4-7,12H,8-11,19H2,1-3H3
• InChIKey: RNVZWKNUQFIPLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-aminoethyl)-N-methyl-N-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}quinazolin-4-amine
• IUPAC传统名: 2-(2-aminoethyl)-N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methylquinazolin-4-amine
• 别名: 2-(2-aminoethyl)-N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-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): 0.5112919
• LogD (pH = 7.4): 1.6593723
• Log P: 3.6587942
• 摩尔折射率: 99.307 cm^3
• 极化性: 37.9057 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: 1.69
• LOG S: -2.11
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 7