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

• ChemBase编号: 856337
• 分子式: C16H22N6
• 平均质量: 298.38608
• 单一同位素质量: 298.19059473
• SMILES: c1(n(ccn1)C)CN1CCN(c2cc(C3CC3)ncn2)CC1
• Canonical SMILES: Cn1ccnc1CN1CCN(CC1)c1ncnc(c1)C1CC1
• InChI: InChI=1S/C16H22N6/c1-20-5-4-17-16(20)11-21-6-8-22(9-7-21)15-10-14(13-2-3-13)18-12-19-15/h4-5,10,12-13H,2-3,6-9,11H2,1H3
• InChIKey: OYOYFLWLQAQREF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.3430261
• LogD (pH = 7.4): 1.3773384
• Log P: 1.4133685
• 摩尔折射率: 87.2963 cm^3
• 极化性: 32.564564 Å^3
• 极化表面积: 50.08 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: 4
• 质子供体: 0
• Log P: 1.11
• LOG S: -1.23
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4