5-fluoro-6-methyl-2-(3-{[(prop-2-en-1-yl)(pyridin-3-ylmethyl)amino]methyl}phenyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 650316
• 分子式: C21H21FN4O
• 平均质量: 364.4160432
• 单一同位素质量: 364.16993953
• SMILES: [nH]1c(nc(c(c1=O)F)C)c1cc(CN(Cc2cnccc2)CC=C)ccc1
• Canonical SMILES: C=CCN(Cc1cccnc1)Cc1cccc(c1)c1nc(C)c(c(=O)[nH]1)F
• InChI: InChI=1S/C21H21FN4O/c1-3-10-26(14-17-7-5-9-23-12-17)13-16-6-4-8-18(11-16)20-24-15(2)19(22)21(27)25-20/h3-9,11-12H,1,10,13-14H2,2H3,(H,24,25,27)
• InChIKey: CRIZAUSTMPWQOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-6-methyl-2-(3-{[(prop-2-en-1-yl)(pyridin-3-ylmethyl)amino]methyl}phenyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-fluoro-6-methyl-2-(3-{[prop-2-en-1-yl(pyridin-3-ylmethyl)amino]methyl}phenyl)-3H-pyrimidin-4-one
• 别名: 2-(3-{[allyl(pyridin-3-ylmethyl)amino]methyl}phenyl)-5-fluoro-6-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 7.132588
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.89604676
• LogD (pH = 7.4): 2.2801878
• Log P: 2.142276
• 摩尔折射率: 106.2033 cm^3
• 极化性: 39.35701 Å^3
• 极化表面积: 57.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.41
• LOG S: -2.61
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7