5-fluoro-2-(3-{[2-(2-methoxyethyl)morpholin-4-yl]methyl}phenyl)-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 465415
• 分子式: C19H24FN3O3
• 平均质量: 361.4105632
• 单一同位素质量: 361.18016986
• SMILES: [nH]1c(nc(c(c1=O)F)C)c1cc(CN2CC(OCC2)CCOC)ccc1
• Canonical SMILES: COCCC1OCCN(C1)Cc1cccc(c1)c1nc(C)c(c(=O)[nH]1)F
• InChI: InChI=1S/C19H24FN3O3/c1-13-17(20)19(24)22-18(21-13)15-5-3-4-14(10-15)11-23-7-9-26-16(12-23)6-8-25-2/h3-5,10,16H,6-9,11-12H2,1-2H3,(H,21,22,24)
• InChIKey: JFOVOSBSMVAGCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-2-(3-{[2-(2-methoxyethyl)morpholin-4-yl]methyl}phenyl)-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-fluoro-2-(3-{[2-(2-methoxyethyl)morpholin-4-yl]methyl}phenyl)-6-methyl-3H-pyrimidin-4-one
• 别名: 5-fluoro-2-(3-{[2-(2-methoxyethyl)morpholin-4-yl]methyl}phenyl)-6-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 7.475019
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.111474566
• LogD (pH = 7.4): 1.1428752
• Log P: 1.1431204
• 摩尔折射率: 99.2385 cm^3
• 极化性: 37.1282 Å^3
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.07
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 6