N-[(2-aminopyrimidin-5-yl)methyl]-1-(4-fluorophenyl)-N-methylcyclopropane-1-carboxamide

• ChemBase编号: 773401
• 分子式: C16H17FN4O
• 平均质量: 300.3307832
• 单一同位素质量: 300.1386394
• SMILES: C1(C(=O)N(Cc2cnc(nc2)N)C)(CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1)C(=O)N(Cc1cnc(nc1)N)C
• InChI: InChI=1S/C16H17FN4O/c1-21(10-11-8-19-15(18)20-9-11)14(22)16(6-7-16)12-2-4-13(17)5-3-12/h2-5,8-9H,6-7,10H2,1H3,(H2,18,19,20)
• InChIKey: ZZARCKZREGTTIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-aminopyrimidin-5-yl)methyl]-1-(4-fluorophenyl)-N-methylcyclopropane-1-carboxamide
• IUPAC传统名: N-[(2-aminopyrimidin-5-yl)methyl]-1-(4-fluorophenyl)-N-methylcyclopropane-1-carboxamide
• 别名: N-[(2-amino-5-pyrimidinyl)methyl]-1-(4-fluorophenyl)-N-methylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 16.58004
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6778136
• LogD (pH = 7.4): 1.6801729
• Log P: 1.6802031
• 摩尔折射率: 82.3942 cm^3
• 极化性: 30.480783 Å^3
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.64
• LOG S: -1.94
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 4