4-{4-[(6-chloropyridin-3-yl)methyl]piperazin-1-yl}-6-methoxypyrimidine

• ChemBase编号: 574773
• 分子式: C15H18ClN5O
• 平均质量: 319.78932
• 单一同位素质量: 319.1199879
• SMILES: c1(N2CCN(Cc3cnc(Cl)cc3)CC2)cc(ncn1)OC
• Canonical SMILES: COc1ncnc(c1)N1CCN(CC1)Cc1ccc(nc1)Cl
• InChI: InChI=1S/C15H18ClN5O/c1-22-15-8-14(18-11-19-15)21-6-4-20(5-7-21)10-12-2-3-13(16)17-9-12/h2-3,8-9,11H,4-7,10H2,1H3
• InChIKey: DRWGRIRDCOONME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(6-chloropyridin-3-yl)methyl]piperazin-1-yl}-6-methoxypyrimidine
• IUPAC传统名: 4-{4-[(6-chloropyridin-3-yl)methyl]piperazin-1-yl}-6-methoxypyrimidine
• 别名: 4-{4-[(6-chloropyridin-3-yl)methyl]piperazin-1-yl}-6-methoxypyrimidine

理论计算性质

JChem

• LogD (pH = 5.5): 1.6495517
• LogD (pH = 7.4): 2.345742
• Log P: 2.3671653
• 摩尔折射率: 88.613 cm^3
• 极化性: 32.84373 Å^3
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0

Provided by Chembridge

• Log P: 1.85
• LOG S: -2.1
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0