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

• ChemBase编号: 738353
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: c1(CC(=O)N2CC(Cn3cncc3)CCC2)c(nc(nc1C)N)C
• Canonical SMILES: O=C(N1CCCC(C1)Cn1cncc1)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C17H24N6O/c1-12-15(13(2)21-17(18)20-12)8-16(24)23-6-3-4-14(10-23)9-22-7-5-19-11-22/h5,7,11,14H,3-4,6,8-10H2,1-2H3,(H2,18,20,21)
• InChIKey: ADNRMYSRNSWICU-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-imidazol-1-ylmethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[3-(imidazol-1-ylmethyl)piperidin-1-yl]ethanone
• 别名: 5-{2-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-2-oxoethyl}-4,6-dimethylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.973192
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8460069
• LogD (pH = 7.4): -0.21328616
• Log P: -0.14226033
• 摩尔折射率: 93.5666 cm^3
• 极化性: 34.839138 Å^3
• 极化表面积: 89.93 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: 4
• 质子供体: 1
• Log P: 0.22
• LOG S: -3.09
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 4