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

• ChemBase编号: 472543
• 分子式: C21H21F2N3O2
• 平均质量: 385.4071464
• 单一同位素质量: 385.16018337
• SMILES: n1c([nH]c(=O)cc1C(F)F)c1ccc(CN(Cc2cc(OC)ccc2)C)cc1
• Canonical SMILES: COc1cccc(c1)CN(Cc1ccc(cc1)c1nc(cc(=O)[nH]1)C(F)F)C
• InChI: InChI=1S/C21H21F2N3O2/c1-26(13-15-4-3-5-17(10-15)28-2)12-14-6-8-16(9-7-14)21-24-18(20(22)23)11-19(27)25-21/h3-11,20H,12-13H2,1-2H3,(H,24,25,27)
• InChIKey: GATDPVBGZZEKKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.742159
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4294982
• LogD (pH = 7.4): 2.1742616
• Log P: 2.5838437
• 摩尔折射率: 105.2696 cm^3
• 极化性: 39.05203 Å^3
• 极化表面积: 53.93 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: 2.52
• LOG S: -4.17
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6