(2S,4R)-4-amino-1-[(2-tert-butylpyrimidin-5-yl)methyl]-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 329932
• 分子式: C15H25N5O
• 平均质量: 291.3919
• 单一同位素质量: 291.20591045
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)N)Cc1cnc(nc1)C(C)(C)C
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1cnc(nc1)C(C)(C)C)N
• InChI: InChI=1S/C15H25N5O/c1-15(2,3)14-18-6-10(7-19-14)8-20-9-11(16)5-12(20)13(21)17-4/h6-7,11-12H,5,8-9,16H2,1-4H3,(H,17,21)/t11-,12+/m1/s1
• InChIKey: RZDZMVHFAVOSCJ-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-[(2-tert-butylpyrimidin-5-yl)methyl]-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-[(2-tert-butylpyrimidin-5-yl)methyl]-N-methylpyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-1-[(2-tert-butylpyrimidin-5-yl)methyl]-N-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.90138
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5837684
• LogD (pH = 7.4): -1.3830353
• Log P: 0.56606555
• 摩尔折射率: 82.657 cm^3
• 极化性: 32.247753 Å^3
• 极化表面积: 84.14 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: 5
• 质子供体: 2
• Log P: -0.1
• LOG S: -2.55
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4