(2S,4S)-4-amino-1-[(2-aminopyrimidin-5-yl)methyl]-N,N-diethylpyrrolidine-2-carboxamide

• ChemBase编号: 721414
• 分子式: C14H24N6O
• 平均质量: 292.37996
• 单一同位素质量: 292.20115942
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](C1)N)Cc1cnc(nc1)N
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1Cc1cnc(nc1)N)N)CC
• InChI: InChI=1S/C14H24N6O/c1-3-19(4-2)13(21)12-5-11(15)9-20(12)8-10-6-17-14(16)18-7-10/h6-7,11-12H,3-5,8-9,15H2,1-2H3,(H2,16,17,18)/t11-,12-/m0/s1
• InChIKey: WCGQHXYEOQSFEC-RYUDHWBXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.58049
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.9845948
• LogD (pH = 7.4): -2.9019127
• Log P: -0.9638246
• 摩尔折射率: 83.3705 cm^3
• 极化性: 31.630926 Å^3
• 极化表面积: 101.37 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: 5
• 质子供体: 2
• Log P: -0.45
• LOG S: -2.26
• 极化表面积: 101.37 Å^2
• 可自由旋转的化学键: 5