2-[4-(1,4-diazepan-1-ylmethyl)phenyl]-6-(4-fluorophenyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 732801
• 分子式: C22H23FN4O
• 平均质量: 378.4426232
• 单一同位素质量: 378.1855896
• SMILES: n1c([nH]c(=O)cc1c1ccc(cc1)F)c1ccc(CN2CCCNCC2)cc1
• Canonical SMILES: Fc1ccc(cc1)c1cc(=O)[nH]c(n1)c1ccc(cc1)CN1CCNCCC1
• InChI: InChI=1S/C22H23FN4O/c23-19-8-6-17(7-9-19)20-14-21(28)26-22(25-20)18-4-2-16(3-5-18)15-27-12-1-10-24-11-13-27/h2-9,14,24H,1,10-13,15H2,(H,25,26,28)
• InChIKey: ZRWRDLXHNXTURC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1,4-diazepan-1-ylmethyl)phenyl]-6-(4-fluorophenyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-[4-(1,4-diazepan-1-ylmethyl)phenyl]-6-(4-fluorophenyl)-3H-pyrimidin-4-one
• 别名: 2-[4-(1,4-diazepan-1-ylmethyl)phenyl]-6-(4-fluorophenyl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.777919
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.452515
• LogD (pH = 7.4): -0.15247186
• Log P: 1.1346378
• 摩尔折射率: 110.0832 cm^3
• 极化性: 41.321217 Å^3
• 极化表面积: 56.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.79
• LOG S: -4.35
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4