(2S,4S)-4-amino-N,N-diethyl-1-(5-propylpyrimidin-4-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 378741
• 分子式: C16H27N5O
• 平均质量: 305.41848
• 单一同位素质量: 305.22156051
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](C1)N)c1ncncc1CCC
• Canonical SMILES: CCCc1cncnc1N1C[C@H](C[C@H]1C(=O)N(CC)CC)N
• InChI: InChI=1S/C16H27N5O/c1-4-7-12-9-18-11-19-15(12)21-10-13(17)8-14(21)16(22)20(5-2)6-3/h9,11,13-14H,4-8,10,17H2,1-3H3/t13-,14-/m0/s1
• InChIKey: MFMYSXHPYQJJDJ-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N,N-diethyl-1-(5-propylpyrimidin-4-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N,N-diethyl-1-(5-propylpyrimidin-4-yl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N,N-diethyl-1-(5-propylpyrimidin-4-yl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 18.455843
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7573363
• LogD (pH = 7.4): -0.79820615
• Log P: 1.3499787
• 摩尔折射率: 89.1667 cm^3
• 极化性: 33.70329 Å^3
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.41
• LOG S: -1.78
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 6