5-fluoro-6-methyl-2-(4-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 676676
• 分子式: C18H18FN3OS
• 平均质量: 343.4184232
• 单一同位素质量: 343.11546143
• SMILES: [nH]1c(nc(c(c1=O)F)C)c1ccc(CN(Cc2cscc2)C)cc1
• Canonical SMILES: CN(Cc1cscc1)Cc1ccc(cc1)c1nc(C)c(c(=O)[nH]1)F
• InChI: InChI=1S/C18H18FN3OS/c1-12-16(19)18(23)21-17(20-12)15-5-3-13(4-6-15)9-22(2)10-14-7-8-24-11-14/h3-8,11H,9-10H2,1-2H3,(H,20,21,23)
• InChIKey: SYKRJRBQNOKWEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-6-methyl-2-(4-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-fluoro-6-methyl-2-(4-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenyl)-3H-pyrimidin-4-one
• 别名: 5-fluoro-6-methyl-2-(4-{[methyl(3-thienylmethyl)amino]methyl}phenyl)-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 7.2737317
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6847042
• LogD (pH = 7.4): 2.1837687
• Log P: 2.3153136
• 摩尔折射率: 96.3033 cm^3
• 极化性: 35.482475 Å^3
• 极化表面积: 44.7 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: 3
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.08
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5