4-(6-{1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-4-yl}-2-methylpyrimidin-4-yl)morpholine

• ChemBase编号: 509989
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: c1(nc(nc(c1)C1CCN(Cc2nc(on2)CC)CC1)C)N1CCOCC1
• Canonical SMILES: CCc1onc(n1)CN1CCC(CC1)c1cc(nc(n1)C)N1CCOCC1
• InChI: InChI=1S/C19H28N6O2/c1-3-19-22-17(23-27-19)13-24-6-4-15(5-7-24)16-12-18(21-14(2)20-16)25-8-10-26-11-9-25/h12,15H,3-11,13H2,1-2H3
• InChIKey: VYWWXGPWBQWTAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-{1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-4-yl}-2-methylpyrimidin-4-yl)morpholine
• IUPAC传统名: 4-(6-{1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-4-yl}-2-methylpyrimidin-4-yl)morpholine
• 别名: 4-(6-{1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-piperidinyl}-2-methyl-4-pyrimidinyl)morpholine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.4957048
• LogD (pH = 7.4): 2.5629227
• Log P: 2.5944037
• 摩尔折射率: 105.2881 cm^3
• 极化性: 38.87801 Å^3
• 极化表面积: 80.41 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: 7
• 质子供体: 0
• Log P: 0.31
• LOG S: -2.48
• 极化表面积: 80.41 Å^2
• 可自由旋转的化学键: 5