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

• ChemBase编号: 486312
• 分子式: C15H23N5
• 平均质量: 273.37662
• 单一同位素质量: 273.19534576
• SMILES: c1(n(ccn1)CC)CN(Cc1cnc(nc1)C(C)C)C
• Canonical SMILES: CCn1ccnc1CN(Cc1cnc(nc1)C(C)C)C
• InChI: InChI=1S/C15H23N5/c1-5-20-7-6-16-14(20)11-19(4)10-13-8-17-15(12(2)3)18-9-13/h6-9,12H,5,10-11H2,1-4H3
• InChIKey: ORLMLHGKBDOQRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-1H-imidazol-2-yl)methyl](methyl){[2-(propan-2-yl)pyrimidin-5-yl]methyl}amine
• IUPAC传统名: [(1-ethylimidazol-2-yl)methyl][(2-isopropylpyrimidin-5-yl)methyl]methylamine
• 别名: 1-(1-ethyl-1H-imidazol-2-yl)-N-[(2-isopropylpyrimidin-5-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2113711
• LogD (pH = 7.4): 1.9649857
• Log P: 1.9940065
• 摩尔折射率: 81.6305 cm^3
• 极化性: 31.042664 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: 1.08
• LOG S: -1.11
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6