3-[1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-3-yl]propanamide

• ChemBase编号: 469609
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: c1(nc(nc(c1)CCC)C)N1CC(CCC(=O)N)CCC1
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCCC(C1)CCC(=O)N
• InChI: InChI=1S/C16H26N4O/c1-3-5-14-10-16(19-12(2)18-14)20-9-4-6-13(11-20)7-8-15(17)21/h10,13H,3-9,11H2,1-2H3,(H2,17,21)
• InChIKey: BOELXUVNDRGJQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-3-yl]propanamide
• IUPAC传统名: 3-[1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-3-yl]propanamide
• 别名: 3-[1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-3-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.756923
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3053119
• LogD (pH = 7.4): 2.5051594
• Log P: 2.604245
• 摩尔折射率: 85.2114 cm^3
• 极化性: 32.097862 Å^3
• 极化表面积: 72.11 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: 3
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.5
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 6