6-(2-chlorophenyl)-2-{3-[(2-methylpyrrolidin-1-yl)methyl]phenyl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 844720
• 分子式: C22H22ClN3O
• 平均质量: 379.88258
• 单一同位素质量: 379.14514002
• SMILES: c1(nc([nH]c(=O)c1)c1cc(CN2C(CCC2)C)ccc1)c1c(Cl)cccc1
• Canonical SMILES: CC1CCCN1Cc1cccc(c1)c1nc(cc(=O)[nH]1)c1ccccc1Cl
• InChI: InChI=1S/C22H22ClN3O/c1-15-6-5-11-26(15)14-16-7-4-8-17(12-16)22-24-20(13-21(27)25-22)18-9-2-3-10-19(18)23/h2-4,7-10,12-13,15H,5-6,11,14H2,1H3,(H,24,25,27)
• InChIKey: QHVCIIKCBLDFTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-chlorophenyl)-2-{3-[(2-methylpyrrolidin-1-yl)methyl]phenyl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-(2-chlorophenyl)-2-{3-[(2-methylpyrrolidin-1-yl)methyl]phenyl}-3H-pyrimidin-4-one
• 别名: 6-(2-chlorophenyl)-2-{3-[(2-methylpyrrolidin-1-yl)methyl]phenyl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.646477
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.741963
• LogD (pH = 7.4): 2.2455165
• Log P: 3.295258
• 摩尔折射率: 111.0106 cm^3
• 极化性: 42.02202 Å^3
• 极化表面积: 44.7 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: 3
• 质子供体: 1
• Log P: 4.37
• LOG S: -5.7
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4