5-ethyl-N,2-dimethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]pyrimidin-4-amine

• ChemBase编号: 433211
• 分子式: C13H19N5
• 平均质量: 245.32346
• 单一同位素质量: 245.16404563
• SMILES: c1(nc(ncc1CC)C)N(Cc1n(ccn1)C)C
• Canonical SMILES: CCc1cnc(nc1N(Cc1nccn1C)C)C
• InChI: InChI=1S/C13H19N5/c1-5-11-8-15-10(2)16-13(11)18(4)9-12-14-6-7-17(12)3/h6-8H,5,9H2,1-4H3
• InChIKey: YLNXRJQUZVUZHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N,2-dimethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]pyrimidin-4-amine
• IUPAC传统名: 5-ethyl-N,2-dimethyl-N-[(1-methylimidazol-2-yl)methyl]pyrimidin-4-amine
• 别名: 5-ethyl-N,2-dimethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0890884
• LogD (pH = 7.4): 2.2389848
• Log P: 2.2754354
• 摩尔折射率: 73.5221 cm^3
• 极化性: 26.894562 Å^3
• 极化表面积: 46.84 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: 3
• 质子供体: 0
• Log P: 1.73
• LOG S: -2.47
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4