4,6-dimethyl-N-[2-(3-methylpyridin-2-yl)ethyl]pyrimidin-2-amine

• ChemBase编号: 687082
• 分子式: C14H18N4
• 平均质量: 242.31952
• 单一同位素质量: 242.1531466
• SMILES: c1(nc(cc(n1)C)C)NCCc1ncccc1C
• Canonical SMILES: Cc1cc(C)nc(n1)NCCc1ncccc1C
• InChI: InChI=1S/C14H18N4/c1-10-5-4-7-15-13(10)6-8-16-14-17-11(2)9-12(3)18-14/h4-5,7,9H,6,8H2,1-3H3,(H,16,17,18)
• InChIKey: GZAYGFMCCOSCSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-N-[2-(3-methylpyridin-2-yl)ethyl]pyrimidin-2-amine
• IUPAC传统名: 4,6-dimethyl-N-[2-(3-methylpyridin-2-yl)ethyl]pyrimidin-2-amine
• 别名: 4,6-dimethyl-N-[2-(3-methylpyridin-2-yl)ethyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.9618845
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1329439
• LogD (pH = 7.4): 1.7875032
• Log P: 1.8027467
• 摩尔折射率: 73.7192 cm^3
• 极化性: 27.271631 Å^3
• 极化表面积: 50.7 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: 1
• Log P: 2.55
• LOG S: -1.84
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 4