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

• ChemBase编号: 575760
• 分子式: C14H21N5
• 平均质量: 259.35004
• 单一同位素质量: 259.1796957
• SMILES: c1(nc(ncc1CC)C)N(CCn1c(ncc1)C)C
• Canonical SMILES: CCc1cnc(nc1N(CCn1ccnc1C)C)C
• InChI: InChI=1S/C14H21N5/c1-5-13-10-16-11(2)17-14(13)18(4)8-9-19-7-6-15-12(19)3/h6-7,10H,5,8-9H2,1-4H3
• InChIKey: CZDCDJDHKAYXKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6148234
• LogD (pH = 7.4): 2.1174634
• Log P: 2.3859394
• 摩尔折射率: 78.1122 cm^3
• 极化性: 28.660357 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.19
• LOG S: -2.96
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5