1-{2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl}-4,6-dimethyl-1,2-dihydropyrimidin-2-one

• ChemBase编号: 472512
• 分子式: C19H23FN4O2
• 平均质量: 358.4099232
• 单一同位素质量: 358.18050422
• SMILES: n1(c(=O)nc(cc1C)C)CC(=O)N1CCN(c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCCN(CC1)C(=O)Cn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C19H23FN4O2/c1-14-12-15(2)24(19(26)21-14)13-18(25)23-9-3-8-22(10-11-23)17-6-4-16(20)5-7-17/h4-7,12H,3,8-11,13H2,1-2H3
• InChIKey: YFDPONCSHZYJGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl}-4,6-dimethyl-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-{2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl}-4,6-dimethylpyrimidin-2-one
• 别名: 1-{2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl}-4,6-dimethyl-2(1H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 16.214792
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0709748
• LogD (pH = 7.4): 1.0944047
• Log P: 1.0947118
• 摩尔折射率: 99.6017 cm^3
• 极化性: 36.551456 Å^3
• 极化表面积: 56.22 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: 0
• Log P: 1.14
• LOG S: -2.79
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3