5-{2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl}-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 356054
• 分子式: C18H21FN4O2
• 平均质量: 344.3833432
• 单一同位素质量: 344.16485415
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)N1CCN(c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCCN(CC1)C(=O)Cc1cnc([nH]c1=O)C
• InChI: InChI=1S/C18H21FN4O2/c1-13-20-12-14(18(25)21-13)11-17(24)23-8-2-7-22(9-10-23)16-5-3-15(19)4-6-16/h3-6,12H,2,7-11H2,1H3,(H,20,21,25)
• InChIKey: LOPKWUNHXPDRDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl}-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-{2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl}-2-methyl-3H-pyrimidin-4-one
• 别名: 5-{2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl}-2-methyl-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.235151
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.56825745
• LogD (pH = 7.4): 0.5862186
• Log P: 0.59210443
• 摩尔折射率: 93.2192 cm^3
• 极化性: 34.719074 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.61
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3