2-{2-[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide

• ChemBase编号: 682867
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2nc(nc(c2)C)C)CC1)CC(=O)N
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)N1CCC(CC1)c1nccn1CC(=O)N
• InChI: InChI=1S/C17H22N6O2/c1-11-9-14(21-12(2)20-11)17(25)22-6-3-13(4-7-22)16-19-5-8-23(16)10-15(18)24/h5,8-9,13H,3-4,6-7,10H2,1-2H3,(H2,18,24)
• InChIKey: AJLFTIZJPUTJLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide
• IUPAC传统名: 2-{2-[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-4-yl]imidazol-1-yl}acetamide
• 别名: 2-(2-{1-[(2,6-dimethyl-4-pyrimidinyl)carbonyl]-4-piperidinyl}-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.495325
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0448128
• LogD (pH = 7.4): -0.3972722
• Log P: -0.37061405
• 摩尔折射率: 92.4332 cm^3
• 极化性: 34.740395 Å^3
• 极化表面积: 107.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.41
• LOG S: -1.8
• 极化表面积: 107.0 Å^2
• 可自由旋转的化学键: 4