N-[(2-aminopyrimidin-5-yl)methyl]-2-(dimethylamino)-2-(3-fluorophenyl)-N-methylacetamide

• ChemBase编号: 479686
• 分子式: C16H20FN5O
• 平均质量: 317.3613032
• 单一同位素质量: 317.16518851
• SMILES: C(=O)(C(c1cc(F)ccc1)N(C)C)N(Cc1cnc(nc1)N)C
• Canonical SMILES: CN(C(C(=O)N(Cc1cnc(nc1)N)C)c1cccc(c1)F)C
• InChI: InChI=1S/C16H20FN5O/c1-21(2)14(12-5-4-6-13(17)7-12)15(23)22(3)10-11-8-19-16(18)20-9-11/h4-9,14H,10H2,1-3H3,(H2,18,19,20)
• InChIKey: JKWLEXFZNAKGSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-aminopyrimidin-5-yl)methyl]-2-(dimethylamino)-2-(3-fluorophenyl)-N-methylacetamide
• IUPAC传统名: N-[(2-aminopyrimidin-5-yl)methyl]-2-(dimethylamino)-2-(3-fluorophenyl)-N-methylacetamide
• 别名: N-[(2-amino-5-pyrimidinyl)methyl]-2-(dimethylamino)-2-(3-fluorophenyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 16.58004
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4286384
• LogD (pH = 7.4): 0.9057048
• Log P: 1.0385164
• 摩尔折射率: 88.1859 cm^3
• 极化性: 32.72685 Å^3
• 极化表面积: 75.35 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: 4
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.29
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 5