2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[3-(pyridin-4-yl)azetidin-1-yl]ethan-1-one

• ChemBase编号: 790816
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: N1(C(=O)Cc2c(nc(nc2C)N)C)CC(C1)c1ccncc1
• Canonical SMILES: O=C(N1CC(C1)c1ccncc1)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C16H19N5O/c1-10-14(11(2)20-16(17)19-10)7-15(22)21-8-13(9-21)12-3-5-18-6-4-12/h3-6,13H,7-9H2,1-2H3,(H2,17,19,20)
• InChIKey: SHHJVVNVORVXKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[3-(pyridin-4-yl)azetidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[3-(pyridin-4-yl)azetidin-1-yl]ethanone
• 别名: 4,6-dimethyl-5-{2-oxo-2-[3-(4-pyridinyl)-1-azetidinyl]ethyl}-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.973192
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.56110305
• LogD (pH = 7.4): -0.2799659
• Log P: -0.27561644
• 摩尔折射率: 84.7258 cm^3
• 极化性: 31.591389 Å^3
• 极化表面积: 85.0 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: 4
• 质子供体: 1
• Log P: -0.04
• LOG S: -1.34
• 极化表面积: 85.0 Å^2
• 可自由旋转的化学键: 3