1-(2-chlorophenyl)-4-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]piperazin-2-one

• ChemBase编号: 681976
• 分子式: C18H20ClN5O2
• 平均质量: 373.8367
• 单一同位素质量: 373.13055259
• SMILES: N1(C(=O)CN(C(=O)c2c(nc(nc2)N(C)C)C)CC1)c1c(Cl)cccc1
• Canonical SMILES: O=C1CN(CCN1c1ccccc1Cl)C(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C18H20ClN5O2/c1-12-13(10-20-18(21-12)22(2)3)17(26)23-8-9-24(16(25)11-23)15-7-5-4-6-14(15)19/h4-7,10H,8-9,11H2,1-3H3
• InChIKey: XGKYOKJBTXLLMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chlorophenyl)-4-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]piperazin-2-one
• IUPAC传统名: 1-(2-chlorophenyl)-4-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]piperazin-2-one
• 别名: 1-(2-chlorophenyl)-4-{[2-(dimethylamino)-4-methyl-5-pyrimidinyl]carbonyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.260196
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4738356
• LogD (pH = 7.4): 1.4747868
• Log P: 1.4747989
• 摩尔折射率: 100.8738 cm^3
• 极化性: 37.328865 Å^3
• 极化表面积: 69.64 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: 0
• Log P: 1.72
• LOG S: -3.39
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3