2-(2-{1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide

• ChemBase编号: 540978
• 分子式: C16H22FN7O
• 平均质量: 347.3905832
• 单一同位素质量: 347.18698658
• SMILES: n1c(N2CC(c3n(CC(=O)N)ccn3)CCC2)ncc(c1N(C)C)F
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)c1ncc(c(n1)N(C)C)F
• InChI: InChI=1S/C16H22FN7O/c1-22(2)15-12(17)8-20-16(21-15)24-6-3-4-11(9-24)14-19-5-7-23(14)10-13(18)25/h5,7-8,11H,3-4,6,9-10H2,1-2H3,(H2,18,25)
• InChIKey: LXMMDBMOVVNXGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide
• IUPAC传统名: 2-(2-{1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]piperidin-3-yl}imidazol-1-yl)acetamide
• 别名: 2-(2-{1-[4-(dimethylamino)-5-fluoro-2-pyrimidinyl]-3-piperidinyl}-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.155233
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.03665346
• LogD (pH = 7.4): 0.90705174
• Log P: 1.0066898
• 摩尔折射率: 93.8966 cm^3
• 极化性: 33.96303 Å^3
• 极化表面积: 93.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.14
• 极化表面积: 93.17 Å^2
• 可自由旋转的化学键: 5