2-amino-N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-6-methylpyrimidine-4-carboxamide

• ChemBase编号: 438754
• 分子式: C17H18FN5O2
• 平均质量: 343.3555232
• 单一同位素质量: 343.14445306
• SMILES: N1(C(=O)CC(NC(=O)c2nc(nc(c2)C)N)C1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1CC(CC1=O)NC(=O)c1cc(C)nc(n1)N
• InChI: InChI=1S/C17H18FN5O2/c1-10-6-14(22-17(19)20-10)16(25)21-13-7-15(24)23(9-13)8-11-2-4-12(18)5-3-11/h2-6,13H,7-9H2,1H3,(H,21,25)(H2,19,20,22)
• InChIKey: ODUHVMGTLATREY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-6-methylpyrimidine-4-carboxamide
• IUPAC传统名: 2-amino-N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-6-methylpyrimidine-4-carboxamide
• 别名: 2-amino-N-[1-(4-fluorobenzyl)-5-oxo-3-pyrrolidinyl]-6-methyl-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.250739
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6008602
• LogD (pH = 7.4): 0.6019413
• Log P: 0.6019551
• 摩尔折射率: 90.4931 cm^3
• 极化性: 33.316803 Å^3
• 极化表面积: 101.21 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: 4
• 质子供体: 2
• Log P: 2.24
• LOG S: -3.56
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 4