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

• ChemBase编号: 776440
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: c1(nc(nc(c1)C1CN(Cc2nnc(o2)CC)CCC1)C)N1CCOCC1
• Canonical SMILES: CCc1nnc(o1)CN1CCCC(C1)c1cc(nc(n1)C)N1CCOCC1
• InChI: InChI=1S/C19H28N6O2/c1-3-18-22-23-19(27-18)13-24-6-4-5-15(12-24)16-11-17(21-14(2)20-16)25-7-9-26-10-8-25/h11,15H,3-10,12-13H2,1-2H3
• InChIKey: XDSRWRPPVMYDTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-{1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-3-yl}-2-methylpyrimidin-4-yl)morpholine
• IUPAC传统名: 4-(6-{1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-3-yl}-2-methylpyrimidin-4-yl)morpholine
• 别名: 4-(6-{1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-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): 0.016428472
• LogD (pH = 7.4): 1.4071854
• Log P: 1.529424
• 摩尔折射率: 105.2599 cm^3
• 极化性: 38.87755 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: 0.76
• LOG S: -1.56
• 极化表面积: 80.41 Å^2
• 可自由旋转的化学键: 5