6-[(3-fluorophenyl)methyl]-2-[3-(morpholin-4-ylmethyl)phenyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 338897
• 分子式: C22H22FN3O2
• 平均质量: 379.4273832
• 单一同位素质量: 379.16960518
• SMILES: c1(nc(cc(=O)[nH]1)Cc1cc(F)ccc1)c1cc(CN2CCOCC2)ccc1
• Canonical SMILES: Fc1cccc(c1)Cc1cc(=O)[nH]c(n1)c1cccc(c1)CN1CCOCC1
• InChI: InChI=1S/C22H22FN3O2/c23-19-6-2-3-16(12-19)13-20-14-21(27)25-22(24-20)18-5-1-4-17(11-18)15-26-7-9-28-10-8-26/h1-6,11-12,14H,7-10,13,15H2,(H,24,25,27)
• InChIKey: FYAVGEPCWGRJAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3-fluorophenyl)methyl]-2-[3-(morpholin-4-ylmethyl)phenyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-[(3-fluorophenyl)methyl]-2-[3-(morpholin-4-ylmethyl)phenyl]-3H-pyrimidin-4-one
• 别名: 6-(3-fluorobenzyl)-2-[3-(4-morpholinylmethyl)phenyl]-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 8.820881
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9251602
• LogD (pH = 7.4): 2.9890885
• Log P: 3.0690877
• 摩尔折射率: 108.2919 cm^3
• 极化性: 40.427288 Å^3
• 极化表面积: 53.93 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: 4
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.33
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5