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

• ChemBase编号: 661496
• 分子式: C22H22ClN3O
• 平均质量: 379.88258
• 单一同位素质量: 379.14514002
• SMILES: c1([nH]c(=O)cc(n1)C)c1cc(CN2CC(c3c(Cl)cccc3)CC2)ccc1
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)c1cccc(c1)CN1CCC(C1)c1ccccc1Cl
• InChI: InChI=1S/C22H22ClN3O/c1-15-11-21(27)25-22(24-15)17-6-4-5-16(12-17)13-26-10-9-18(14-26)19-7-2-3-8-20(19)23/h2-8,11-12,18H,9-10,13-14H2,1H3,(H,24,25,27)
• InChIKey: KONHOJDMNFHHMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.234207
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9619063
• LogD (pH = 7.4): 2.6554122
• Log P: 3.5938241
• 摩尔折射率: 111.2944 cm^3
• 极化性: 41.86797 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: 4.05
• LOG S: -5.43
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4