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

• ChemBase编号: 745005
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c1(nc(nc(c1)C1CN(Cc2nnc(o2)CC)CCC1)C)N1CCCC1
• Canonical SMILES: CCc1nnc(o1)CN1CCCC(C1)c1cc(nc(n1)C)N1CCCC1
• InChI: InChI=1S/C19H28N6O/c1-3-18-22-23-19(26-18)13-24-8-6-7-15(12-24)16-11-17(21-14(2)20-16)25-9-4-5-10-25/h11,15H,3-10,12-13H2,1-2H3
• InChIKey: MGHHXUDHNIDCQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.6739199
• LogD (pH = 7.4): 2.074209
• Log P: 2.197089
• 摩尔折射率: 103.7264 cm^3
• 极化性: 38.16241 Å^3
• 极化表面积: 71.18 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: 0
• Log P: 1.82
• LOG S: -2.35
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 5