4-methoxy-2-{4-[(1-propyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}pyrimidine

• ChemBase编号: 770264
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: n1c(N2CCN(Cc3n(ccn3)CCC)CC2)nccc1OC
• Canonical SMILES: CCCn1ccnc1CN1CCN(CC1)c1nccc(n1)OC
• InChI: InChI=1S/C16H24N6O/c1-3-7-21-8-6-17-14(21)13-20-9-11-22(12-10-20)16-18-5-4-15(19-16)23-2/h4-6,8H,3,7,9-13H2,1-2H3
• InChIKey: ZISFWADNWUDUMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-2-{4-[(1-propyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}pyrimidine
• IUPAC传统名: 4-methoxy-2-{4-[(1-propylimidazol-2-yl)methyl]piperazin-1-yl}pyrimidine
• 别名: 4-methoxy-2-{4-[(1-propyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1869699
• LogD (pH = 7.4): 1.877162
• Log P: 1.9026471
• 摩尔折射率: 90.9874 cm^3
• 极化性: 34.061657 Å^3
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.45
• LOG S: -1.74
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 6