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

• ChemBase编号: 399211
• 分子式: C21H20F2N4O
• 平均质量: 382.4065064
• 单一同位素质量: 382.16051772
• SMILES: n1c([nH]c(=O)cc1C(F)F)c1cc(CN(Cc2ncccc2)CC=C)ccc1
• Canonical SMILES: C=CCN(Cc1ccccn1)Cc1cccc(c1)c1nc(cc(=O)[nH]1)C(F)F
• InChI: InChI=1S/C21H20F2N4O/c1-2-10-27(14-17-8-3-4-9-24-17)13-15-6-5-7-16(11-15)21-25-18(20(22)23)12-19(28)26-21/h2-9,11-12,20H,1,10,13-14H2,(H,25,26,28)
• InChIKey: JWKLQHOARKHKDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.536396
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6653138
• LogD (pH = 7.4): 2.8063097
• Log P: 2.7971463
• 摩尔折射率: 105.29 cm^3
• 极化性: 39.065434 Å^3
• 极化表面积: 57.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.88
• LOG S: -2.3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7