2-{2-[1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide

• ChemBase编号: 670728
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c1(n(CC(=O)N)ccn1)C1CN(c2nc(nc(c2)CCC)C)CCC1
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCCC(C1)c1nccn1CC(=O)N
• InChI: InChI=1S/C18H26N6O/c1-3-5-15-10-17(22-13(2)21-15)23-8-4-6-14(11-23)18-20-7-9-24(18)12-16(19)25/h7,9-10,14H,3-6,8,11-12H2,1-2H3,(H2,19,25)
• InChIKey: MRWCFEDWHWVSJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide
• IUPAC传统名: 2-{2-[1-(2-methyl-6-propylpyrimidin-4-yl)piperidin-3-yl]imidazol-1-yl}acetamide
• 别名: 2-{2-[1-(2-methyl-6-propyl-4-pyrimidinyl)-3-piperidinyl]-1H-imidazol-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.382164
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2329959
• LogD (pH = 7.4): 1.8391706
• Log P: 2.0373545
• 摩尔折射率: 97.7494 cm^3
• 极化性: 36.596916 Å^3
• 极化表面积: 89.93 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: 4
• 质子供体: 1
• Log P: 0.68
• LOG S: -2.28
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 6