4-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-3-(3-fluorophenyl)piperazin-2-one

• ChemBase编号: 850508
• 分子式: C18H20FN5O2
• 平均质量: 357.3821032
• 单一同位素质量: 357.16010313
• SMILES: N1(C(=O)c2c(nc(nc2)N(C)C)C)C(C(=O)NCC1)c1cc(F)ccc1
• Canonical SMILES: O=C1NCCN(C1c1cccc(c1)F)C(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C18H20FN5O2/c1-11-14(10-21-18(22-11)23(2)3)17(26)24-8-7-20-16(25)15(24)12-5-4-6-13(19)9-12/h4-6,9-10,15H,7-8H2,1-3H3,(H,20,25)
• InChIKey: RQVDPHJZNQQYTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-3-(3-fluorophenyl)piperazin-2-one
• IUPAC传统名: 4-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-3-(3-fluorophenyl)piperazin-2-one
• 别名: 4-{[2-(dimethylamino)-4-methylpyrimidin-5-yl]carbonyl}-3-(3-fluorophenyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 12.6612835
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0672939
• LogD (pH = 7.4): 1.068237
• Log P: 1.0682511
• 摩尔折射率: 95.969 cm^3
• 极化性: 35.137978 Å^3
• 极化表面积: 78.43 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: 4
• 质子供体: 1
• Log P: 0.06
• LOG S: -3.17
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 3