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

• ChemBase编号: 324509
• 分子式: C23H23F2N3O
• 平均质量: 395.4450264
• 单一同位素质量: 395.18091881
• SMILES: n1c([nH]c(=O)cc1C(F)F)c1ccc(CN(C2c3c(CCC2)cccc3)C)cc1
• Canonical SMILES: CN(C1CCCc2c1cccc2)Cc1ccc(cc1)c1nc(cc(=O)[nH]1)C(F)F
• InChI: InChI=1S/C23H23F2N3O/c1-28(20-8-4-6-16-5-2-3-7-18(16)20)14-15-9-11-17(12-10-15)23-26-19(22(24)25)13-21(29)27-23/h2-3,5,7,9-13,20,22H,4,6,8,14H2,1H3,(H,26,27,29)
• InChIKey: UHCPHOMBDIEYGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.361489
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0900872
• LogD (pH = 7.4): 2.6316662
• Log P: 3.49686
• 摩尔折射率: 110.9882 cm^3
• 极化性: 41.22612 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: 3.58
• LOG S: -5.14
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4