6-(1-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}piperidin-4-yl)-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 688213
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(n(c2ccc(cc2)OC)ccn1)CN1CCC(c2nc([nH]c(=O)c2)C)CC1
• Canonical SMILES: COc1ccc(cc1)n1ccnc1CN1CCC(CC1)c1cc(=O)[nH]c(n1)C
• InChI: InChI=1S/C21H25N5O2/c1-15-23-19(13-21(27)24-15)16-7-10-25(11-8-16)14-20-22-9-12-26(20)17-3-5-18(28-2)6-4-17/h3-6,9,12-13,16H,7-8,10-11,14H2,1-2H3,(H,23,24,27)
• InChIKey: DBUXKCBOQOLQCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}piperidin-4-yl)-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-(1-{[1-(4-methoxyphenyl)imidazol-2-yl]methyl}piperidin-4-yl)-2-methyl-3H-pyrimidin-4-one
• 别名: 6-(1-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}piperidin-4-yl)-2-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.294774
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.77431107
• LogD (pH = 7.4): 0.83506274
• Log P: 1.0736451
• 摩尔折射率: 119.0405 cm^3
• 极化性: 41.946186 Å^3
• 极化表面积: 71.75 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: 5
• 质子供体: 1
• Log P: 1.42
• LOG S: -3.18
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 5