4-ethyl-6-(4-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}piperazin-1-yl)pyrimidine

• ChemBase编号: 833399
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: c1(n(ccn1)CCOC)CN1CCN(c2cc(ncn2)CC)CC1
• Canonical SMILES: COCCn1ccnc1CN1CCN(CC1)c1ncnc(c1)CC
• InChI: InChI=1S/C17H26N6O/c1-3-15-12-16(20-14-19-15)23-8-6-21(7-9-23)13-17-18-4-5-22(17)10-11-24-2/h4-5,12,14H,3,6-11,13H2,1-2H3
• InChIKey: KUIAKKJDTOGLCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-6-(4-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}piperazin-1-yl)pyrimidine
• IUPAC传统名: 4-ethyl-6-(4-{[1-(2-methoxyethyl)imidazol-2-yl]methyl}piperazin-1-yl)pyrimidine
• 别名: 4-ethyl-6-(4-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}piperazin-1-yl)pyrimidine

理论计算性质

JChem

• 摩尔折射率: 95.5675 cm^3
• 极化性: 35.831978 Å^3
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.13768591
• LogD (pH = 7.4): 1.2513713
• Log P: 1.2871325

Provided by Chembridge

• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0
• Log P: 1.06
• LOG S: -1.51