4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-1-[(4-methoxyphenyl)methyl]piperazin-2-one

• ChemBase编号: 522741
• 分子式: C18H22FN5O2
• 平均质量: 359.3979832
• 单一同位素质量: 359.17575319
• SMILES: n1c(N2CC(=O)N(Cc3ccc(cc3)OC)CC2)ncc(c1N(C)C)F
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CC1=O)c1ncc(c(n1)N(C)C)F
• InChI: InChI=1S/C18H22FN5O2/c1-22(2)17-15(19)10-20-18(21-17)24-9-8-23(16(25)12-24)11-13-4-6-14(26-3)7-5-13/h4-7,10H,8-9,11-12H2,1-3H3
• InChIKey: KFBFLXADVWIFSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-1-[(4-methoxyphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-1-[(4-methoxyphenyl)methyl]piperazin-2-one
• 别名: 4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-1-(4-methoxybenzyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 18.408693
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0835452
• LogD (pH = 7.4): 2.1938183
• Log P: 2.1954384
• 摩尔折射率: 98.8624 cm^3
• 极化性: 36.015095 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.38
• LOG S: -3.62
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5