5-chloro-4-[4-(2-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-2-methylpyrimidine

• ChemBase编号: 603884
• 分子式: C18H21ClN4O2
• 平均质量: 360.83794
• 单一同位素质量: 360.13530361
• SMILES: c1(C(=O)N2C(CN(c3c(OC)cccc3)CC2)C)nc(ncc1Cl)C
• Canonical SMILES: COc1ccccc1N1CCN(C(C1)C)C(=O)c1nc(C)ncc1Cl
• InChI: InChI=1S/C18H21ClN4O2/c1-12-11-22(15-6-4-5-7-16(15)25-3)8-9-23(12)18(24)17-14(19)10-20-13(2)21-17/h4-7,10,12H,8-9,11H2,1-3H3
• InChIKey: CPWLVSBTWXIQJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-4-[4-(2-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-2-methylpyrimidine
• IUPAC传统名: 5-chloro-4-[4-(2-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-2-methylpyrimidine
• 别名: 5-chloro-4-{[4-(2-methoxyphenyl)-2-methyl-1-piperazinyl]carbonyl}-2-methylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.792525
• LogD (pH = 7.4): 2.7928822
• Log P: 2.7928867
• 摩尔折射率: 98.0819 cm^3
• 极化性: 36.823055 Å^3
• 极化表面积: 58.56 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: 2.34
• LOG S: -3.83
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3