2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 506181
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(C(=O)Cc2c(nc(nc2C)N)C)CCC1
• Canonical SMILES: Nc1nc(C)c(c(n1)C)CC(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H24N6O/c1-12-15(13(2)23-20(21)22-12)10-18(27)26-9-5-6-14(11-26)19-24-16-7-3-4-8-17(16)25-19/h3-4,7-8,14H,5-6,9-11H2,1-2H3,(H,24,25)(H2,21,22,23)
• InChIKey: KIDUAOWHNRBRAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]ethanone
• 别名: 5-{2-[3-(1H-benzimidazol-2-yl)-1-piperidinyl]-2-oxoethyl}-4,6-dimethyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 11.727528
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9056894
• LogD (pH = 7.4): 1.2695315
• Log P: 1.2754263
• 摩尔折射率: 104.4683 cm^3
• 极化性: 40.481876 Å^3
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.76
• LOG S: -3.36
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 3