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

• ChemBase编号: 753931
• 分子式: C19H22FN5O2
• 平均质量: 371.4086832
• 单一同位素质量: 371.17575319
• SMILES: N1(C(=O)CC(NC(=O)c2nc(nc(c2)C(C)C)N)C1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CC(CC1=O)NC(=O)c1cc(nc(n1)N)C(C)C
• InChI: InChI=1S/C19H22FN5O2/c1-11(2)15-8-16(24-19(21)23-15)18(27)22-14-7-17(26)25(10-14)9-12-4-3-5-13(20)6-12/h3-6,8,11,14H,7,9-10H2,1-2H3,(H,22,27)(H2,21,23,24)
• InChIKey: XPNQJDXPSFIFJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.217718
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8449758
• LogD (pH = 7.4): 1.8454709
• Log P: 1.8454772
• 摩尔折射率: 99.6945 cm^3
• 极化性: 36.97276 Å^3
• 极化表面积: 101.21 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: 2
• Log P: 3.17
• LOG S: -4.28
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 4