[(1-ethyl-1H-imidazol-2-yl)methyl](methyl){[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amine

• ChemBase编号: 760557
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: c1(n(ccn1)CC)CN(Cc1cnc(nc1)c1cc(ccc1)C)C
• Canonical SMILES: CCn1ccnc1CN(Cc1cnc(nc1)c1cccc(c1)C)C
• InChI: InChI=1S/C19H23N5/c1-4-24-9-8-20-18(24)14-23(3)13-16-11-21-19(22-12-16)17-7-5-6-15(2)10-17/h5-12H,4,13-14H2,1-3H3
• InChIKey: ADCBYWNKYQJUIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-1H-imidazol-2-yl)methyl](methyl){[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amine
• IUPAC传统名: [(1-ethylimidazol-2-yl)methyl](methyl){[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amine
• 别名: 1-(1-ethyl-1H-imidazol-2-yl)-N-methyl-N-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.375125
• LogD (pH = 7.4): 3.1229112
• Log P: 3.1515214
• 摩尔折射率: 108.257 cm^3
• 极化性: 37.663315 Å^3
• 极化表面积: 46.84 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: 4
• 质子供体: 0
• Log P: 2.26
• LOG S: -2.47
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6