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

• ChemBase编号: 458245
• 分子式: C19H21F2N5O
• 平均质量: 373.3997464
• 单一同位素质量: 373.17141676
• SMILES: n1c([nH]c(=O)cc1C(F)F)c1ccc(CN(Cc2n(ccn2)C)CC)cc1
• Canonical SMILES: CCN(Cc1nccn1C)Cc1ccc(cc1)c1nc(cc(=O)[nH]1)C(F)F
• InChI: InChI=1S/C19H21F2N5O/c1-3-26(12-16-22-8-9-25(16)2)11-13-4-6-14(7-5-13)19-23-15(18(20)21)10-17(27)24-19/h4-10,18H,3,11-12H2,1-2H3,(H,23,24,27)
• InChIKey: VZDNJVVUUJTBNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.54246
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.48957795
• LogD (pH = 7.4): 1.6958408
• Log P: 1.7222383
• 摩尔折射率: 100.7335 cm^3
• 极化性: 36.987484 Å^3
• 极化表面积: 62.52 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: 0.98
• LOG S: -2.76
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6