N-[3,3-dimethyl-1-(pyridin-3-yl)butyl]-5,6-dimethylpyrimidin-4-amine

• ChemBase编号: 327280
• 分子式: C17H24N4
• 平均质量: 284.39926
• 单一同位素质量: 284.20009679
• SMILES: c1(c(c(ncn1)C)C)NC(c1cnccc1)CC(C)(C)C
• Canonical SMILES: Cc1ncnc(c1C)NC(c1cccnc1)CC(C)(C)C
• InChI: InChI=1S/C17H24N4/c1-12-13(2)19-11-20-16(12)21-15(9-17(3,4)5)14-7-6-8-18-10-14/h6-8,10-11,15H,9H2,1-5H3,(H,19,20,21)
• InChIKey: QETWWNRBLYMRTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3,3-dimethyl-1-(pyridin-3-yl)butyl]-5,6-dimethylpyrimidin-4-amine
• IUPAC传统名: N-[3,3-dimethyl-1-(pyridin-3-yl)butyl]-5,6-dimethylpyrimidin-4-amine
• 别名: N-(3,3-dimethyl-1-pyridin-3-ylbutyl)-5,6-dimethylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.67778
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.66201
• LogD (pH = 7.4): 3.2260306
• Log P: 3.2392957
• 摩尔折射率: 87.8855 cm^3
• 极化性: 32.95212 Å^3
• 极化表面积: 50.7 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: 1
• Log P: 3.61
• LOG S: -2.67
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 5