4-[3-(1H-1,3-benzodiazol-2-yl)azetidin-1-yl]-5-ethyl-6-methylpyrimidin-2-amine

• ChemBase编号: 351648
• 分子式: C17H20N6
• 平均质量: 308.3809
• 单一同位素质量: 308.17494467
• SMILES: c1(N2CC(c3nc4c([nH]3)cccc4)C2)nc(nc(c1CC)C)N
• Canonical SMILES: CCc1c(C)nc(nc1N1CC(C1)c1nc2c([nH]1)cccc2)N
• InChI: InChI=1S/C17H20N6/c1-3-12-10(2)19-17(18)22-16(12)23-8-11(9-23)15-20-13-6-4-5-7-14(13)21-15/h4-7,11H,3,8-9H2,1-2H3,(H,20,21)(H2,18,19,22)
• InChIKey: AZWSKWJKNPFSOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(1H-1,3-benzodiazol-2-yl)azetidin-1-yl]-5-ethyl-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-[3-(1H-1,3-benzodiazol-2-yl)azetidin-1-yl]-5-ethyl-6-methylpyrimidin-2-amine
• 别名: 4-[3-(1H-benzimidazol-2-yl)azetidin-1-yl]-5-ethyl-6-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 12.144696
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.59553707
• LogD (pH = 7.4): 2.291349
• Log P: 2.7931597
• 摩尔折射率: 91.9819 cm^3
• 极化性: 34.811855 Å^3
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.47
• LOG S: -3.92
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 3