4-{2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]morpholin-4-yl}-5,6,7,8-tetrahydroquinazolin-2-amine

• ChemBase编号: 751236
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c1(nc(nc2c1CCCC2)N)N1CC(Cc2nc(on2)CC)OCC1
• Canonical SMILES: CCc1onc(n1)CC1OCCN(C1)c1nc(N)nc2c1CCCC2
• InChI: InChI=1S/C17H24N6O2/c1-2-15-20-14(22-25-15)9-11-10-23(7-8-24-11)16-12-5-3-4-6-13(12)19-17(18)21-16/h11H,2-10H2,1H3,(H2,18,19,21)
• InChIKey: NKWNXKMVRAAQGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]morpholin-4-yl}-5,6,7,8-tetrahydroquinazolin-2-amine
• IUPAC传统名: 4-{2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]morpholin-4-yl}-5,6,7,8-tetrahydroquinazolin-2-amine
• 别名: 4-{2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]morpholin-4-yl}-5,6,7,8-tetrahydroquinazolin-2-amine

理论计算性质

JChem

• Acid pKa: 17.687824
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.1566334
• LogD (pH = 7.4): 2.463324
• Log P: 2.8065395
• 摩尔折射率: 96.4203 cm^3
• 极化性: 34.764652 Å^3
• 极化表面积: 103.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.87
• 极化表面积: 103.19 Å^2
• 可自由旋转的化学键: 4