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

• ChemBase编号: 825014
• 分子式: C13H19N5
• 平均质量: 245.32346
• 单一同位素质量: 245.16404563
• SMILES: c1(ncc(cn1)CC)N(CCc1cn(nc1)C)C
• Canonical SMILES: CCc1cnc(nc1)N(CCc1cnn(c1)C)C
• InChI: InChI=1S/C13H19N5/c1-4-11-7-14-13(15-8-11)17(2)6-5-12-9-16-18(3)10-12/h7-10H,4-6H2,1-3H3
• InChIKey: NKRKKMPJGNJPMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2339928
• LogD (pH = 7.4): 2.2355301
• Log P: 2.2355497
• 摩尔折射率: 85.0101 cm^3
• 极化性: 26.892738 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: 2.2
• LOG S: -2.87
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5