N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-amine

• ChemBase编号: 627787
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: c1(nc(nc(c1)CCC)C)N1CCC(N(Cc2nnc(o2)C)C)CC1
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCC(CC1)N(Cc1nnc(o1)C)C
• InChI: InChI=1S/C18H28N6O/c1-5-6-15-11-17(20-13(2)19-15)24-9-7-16(8-10-24)23(4)12-18-22-21-14(3)25-18/h11,16H,5-10,12H2,1-4H3
• InChIKey: JKNGXDVFKREDBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-amine
• IUPAC传统名: N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-amine
• 别名: N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.4590868
• LogD (pH = 7.4): 1.3253359
• Log P: 1.7062927
• 摩尔折射率: 100.6652 cm^3
• 极化性: 37.04882 Å^3
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.85
• LOG S: -2.28
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 6