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

• ChemBase编号: 418576
• 分子式: C22H22FN3O
• 平均质量: 363.4279832
• 单一同位素质量: 363.17469056
• SMILES: c1([nH]c(=O)cc(n1)C)c1c(CN2C(c3ccc(cc3)F)CCC2)cccc1
• Canonical SMILES: Fc1ccc(cc1)C1CCCN1Cc1ccccc1c1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C22H22FN3O/c1-15-13-21(27)25-22(24-15)19-6-3-2-5-17(19)14-26-12-4-7-20(26)16-8-10-18(23)11-9-16/h2-3,5-6,8-11,13,20H,4,7,12,14H2,1H3,(H,24,25,27)
• InChIKey: ZAEOETFLVNDCIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.172911
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9320514
• LogD (pH = 7.4): 2.672212
• Log P: 3.470758
• 摩尔折射率: 106.4222 cm^3
• 极化性: 39.72841 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: 3.38
• LOG S: -4.73
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4