1-methyl-5-{2-[2-(naphthalen-1-yl)pyrimidin-5-yl]-1H-imidazol-1-yl}piperidin-2-one

• ChemBase编号: 559854
• 分子式: C23H21N5O
• 平均质量: 383.44574
• 单一同位素质量: 383.17461032
• SMILES: c1(n(C2CN(C(=O)CC2)C)ccn1)c1cnc(nc1)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C1CCC(CN1C)n1ccnc1c1cnc(nc1)c1cccc2c1cccc2
• InChI: InChI=1S/C23H21N5O/c1-27-15-18(9-10-21(27)29)28-12-11-24-23(28)17-13-25-22(26-14-17)20-8-4-6-16-5-2-3-7-19(16)20/h2-8,11-14,18H,9-10,15H2,1H3
• InChIKey: BAMMXZGJDGGCOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-{2-[2-(naphthalen-1-yl)pyrimidin-5-yl]-1H-imidazol-1-yl}piperidin-2-one
• IUPAC传统名: 1-methyl-5-{2-[2-(naphthalen-1-yl)pyrimidin-5-yl]imidazol-1-yl}piperidin-2-one
• 别名: 1-methyl-5-{2-[2-(1-naphthyl)pyrimidin-5-yl]-1H-imidazol-1-yl}piperidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7091439
• LogD (pH = 7.4): 3.0773733
• Log P: 3.0856407
• 摩尔折射率: 132.3925 cm^3
• 极化性: 44.994858 Å^3
• 极化表面积: 63.91 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: 0
• Log P: 2.44
• LOG S: -4.08
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3