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

• ChemBase编号: 552265
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1(nc(cc(n1)C)C1CCC1)N1CC(c2n(CC(=O)N)ccn2)CCC1
• Canonical SMILES: Cc1nc(nc(c1)C1CCC1)N1CCCC(C1)c1nccn1CC(=O)N
• InChI: InChI=1S/C19H26N6O/c1-13-10-16(14-4-2-5-14)23-19(22-13)25-8-3-6-15(11-25)18-21-7-9-24(18)12-17(20)26/h7,9-10,14-15H,2-6,8,11-12H2,1H3,(H2,20,26)
• InChIKey: VAAHYBIRCWLLMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.294259
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6822941
• LogD (pH = 7.4): 1.5501888
• Log P: 1.6485916
• 摩尔折射率: 100.1213 cm^3
• 极化性: 37.714237 Å^3
• 极化表面积: 89.93 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: 1.8
• LOG S: -3.32
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 5