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

• ChemBase编号: 374663
• 分子式: C13H19N5O
• 平均质量: 261.32286
• 单一同位素质量: 261.15896025
• SMILES: n1c(nccc1OCC)N(CCn1c(ncc1)C)C
• Canonical SMILES: CCOc1ccnc(n1)N(CCn1ccnc1C)C
• InChI: InChI=1S/C13H19N5O/c1-4-19-12-5-6-15-13(16-12)17(3)9-10-18-8-7-14-11(18)2/h5-8H,4,9-10H2,1-3H3
• InChIKey: HAOXWIKFNDCYTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5991055
• LogD (pH = 7.4): 1.418144
• Log P: 1.6601512
• 摩尔折射率: 75.0034 cm^3
• 极化性: 27.668924 Å^3
• 极化表面积: 56.07 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: 2.14
• LOG S: -2.93
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 6