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

• ChemBase编号: 635685
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: c1(nc(nc2c1cccc2)CCN)N(Cc1nc(no1)CC)CC
• Canonical SMILES: NCCc1nc(N(Cc2onc(n2)CC)CC)c2c(n1)cccc2
• InChI: InChI=1S/C17H22N6O/c1-3-14-20-16(24-22-14)11-23(4-2)17-12-7-5-6-8-13(12)19-15(21-17)9-10-18/h5-8H,3-4,9-11,18H2,1-2H3
• InChIKey: UCOBFOXGOAVWAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-aminoethyl)-N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]quinazolin-4-amine
• IUPAC传统名: 2-(2-aminoethyl)-N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]quinazolin-4-amine
• 别名: 2-(2-aminoethyl)-N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-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): 0.13605975
• LogD (pH = 7.4): 1.2822648
• Log P: 3.2811363
• 摩尔折射率: 94.7817 cm^3
• 极化性: 36.14111 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: 1.72
• LOG S: -2.04
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 7