1-(4,6-dimethylpyrimidin-2-yl)-N-[(3-propyl-1,2-oxazol-5-yl)methyl]piperidin-4-amine

• ChemBase编号: 853692
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: c1(N2CCC(NCc3onc(c3)CCC)CC2)nc(cc(n1)C)C
• Canonical SMILES: CCCc1noc(c1)CNC1CCN(CC1)c1nc(C)cc(n1)C
• InChI: InChI=1S/C18H27N5O/c1-4-5-16-11-17(24-22-16)12-19-15-6-8-23(9-7-15)18-20-13(2)10-14(3)21-18/h10-11,15,19H,4-9,12H2,1-3H3
• InChIKey: VKGCOMUDKCIFRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.63298947
• LogD (pH = 7.4): 1.2154945
• Log P: 2.0285583
• 摩尔折射率: 96.1878 cm^3
• 极化性: 36.07288 Å^3
• 极化表面积: 67.08 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: 5
• 质子供体: 1
• Log P: 3.17
• LOG S: -3.3
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 6