4-{4-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]piperazin-1-yl}-5,6-dimethylpyrimidine

• ChemBase编号: 456630
• 分子式: C16H24N6
• 平均质量: 300.40196
• 单一同位素质量: 300.2062448
• SMILES: c1(n(c(nc1)C)C)CN1CCN(c2c(c(ncn2)C)C)CC1
• Canonical SMILES: Cc1c(C)ncnc1N1CCN(CC1)Cc1cnc(n1C)C
• InChI: InChI=1S/C16H24N6/c1-12-13(2)18-11-19-16(12)22-7-5-21(6-8-22)10-15-9-17-14(3)20(15)4/h9,11H,5-8,10H2,1-4H3
• InChIKey: UECYNZXLDOSVRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]piperazin-1-yl}-5,6-dimethylpyrimidine
• IUPAC传统名: 4-{4-[(2,3-dimethylimidazol-4-yl)methyl]piperazin-1-yl}-5,6-dimethylpyrimidine
• 别名: 4-{4-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]piperazin-1-yl}-5,6-dimethylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9725149
• LogD (pH = 7.4): 0.90394723
• Log P: 1.116893
• 摩尔折射率: 89.9295 cm^3
• 极化性: 33.13872 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.13
• LOG S: -1.8
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3