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

• ChemBase编号: 424415
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: c1(nc(nc2c1CCCC2)N)N1CC(c2nc(no2)CCOC)CCC1
• Canonical SMILES: COCCc1noc(n1)C1CCCN(C1)c1nc(N)nc2c1CCCC2
• InChI: InChI=1S/C18H26N6O2/c1-25-10-8-15-21-17(26-23-15)12-5-4-9-24(11-12)16-13-6-2-3-7-14(13)20-18(19)22-16/h12H,2-11H2,1H3,(H2,19,20,22)
• InChIKey: FAUSASWPRGSCMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.693443
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.1736741
• LogD (pH = 7.4): 2.4759326
• Log P: 2.8396425
• 摩尔折射率: 101.6454 cm^3
• 极化性: 36.595215 Å^3
• 极化表面积: 103.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.9
• LOG S: -4.39
• 极化表面积: 103.19 Å^2
• 可自由旋转的化学键: 5