2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 624954
• 分子式: C19H21FN6O
• 平均质量: 368.4080432
• 单一同位素质量: 368.17608754
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)Cc2c(nc(nc2C)N)C)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1C(=O)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C19H21FN6O/c1-10-13(11(2)23-19(21)22-10)9-17(27)26-7-3-4-16(26)18-24-14-6-5-12(20)8-15(14)25-18/h5-6,8,16H,3-4,7,9H2,1-2H3,(H,24,25)(H2,21,22,23)
• InChIKey: OMAFZONTTJIYKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]ethanone
• 别名: 5-{2-[2-(5-fluoro-1H-benzimidazol-2-yl)-1-pyrrolidinyl]-2-oxoethyl}-4,6-dimethyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 11.467265
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0044686
• LogD (pH = 7.4): 1.280589
• Log P: 1.2848471
• 摩尔折射率: 99.8277 cm^3
• 极化性: 38.30855 Å^3
• 极化表面积: 100.79 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: 2
• Log P: 1.47
• LOG S: -3.14
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 3