4-{4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl}-2-methyl-6-(propan-2-yl)pyrimidine

• ChemBase编号: 754261
• 分子式: C17H23ClN4S
• 平均质量: 350.90932
• 单一同位素质量: 350.13319544
• SMILES: c1(nc(nc(c1)C(C)C)C)N1CCN(Cc2sc(cc2)Cl)CC1
• Canonical SMILES: Cc1nc(cc(n1)C(C)C)N1CCN(CC1)Cc1ccc(s1)Cl
• InChI: InChI=1S/C17H23ClN4S/c1-12(2)15-10-17(20-13(3)19-15)22-8-6-21(7-9-22)11-14-4-5-16(18)23-14/h4-5,10,12H,6-9,11H2,1-3H3
• InChIKey: OMLXOGREWKRMCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl}-2-methyl-6-(propan-2-yl)pyrimidine
• IUPAC传统名: 4-{4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl}-6-isopropyl-2-methylpyrimidine
• 别名: 4-{4-[(5-chloro-2-thienyl)methyl]piperazin-1-yl}-6-isopropyl-2-methylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6159902
• LogD (pH = 7.4): 4.669044
• Log P: 4.7998085
• 摩尔折射率: 97.399 cm^3
• 极化性: 37.064766 Å^3
• 极化表面积: 32.26 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: 3
• 质子供体: 0
• Log P: 3.93
• LOG S: -4.11
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4