(2S,4S)-4-amino-1-[2-(ethylamino)pyrimidine-5-carbonyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 708048
• 分子式: C15H24N6O2
• 平均质量: 320.39006
• 单一同位素质量: 320.19607404
• SMILES: N1(C(=O)c2cnc(nc2)NCC)[C@H](C(=O)NC(C)C)C[C@@H](C1)N
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1C[C@H](C[C@H]1C(=O)NC(C)C)N
• InChI: InChI=1S/C15H24N6O2/c1-4-17-15-18-6-10(7-19-15)14(23)21-8-11(16)5-12(21)13(22)20-9(2)3/h6-7,9,11-12H,4-5,8,16H2,1-3H3,(H,20,22)(H,17,18,19)/t11-,12-/m0/s1
• InChIKey: TYONSQXZTFYZGV-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-[2-(ethylamino)pyrimidine-5-carbonyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-[2-(ethylamino)pyrimidine-5-carbonyl]-N-isopropylpyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-1-{[2-(ethylamino)pyrimidin-5-yl]carbonyl}-N-isopropyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.577708
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.052353
• LogD (pH = 7.4): -2.8502045
• Log P: -1.112626
• 摩尔折射率: 88.7151 cm^3
• 极化性: 32.982952 Å^3
• 极化表面积: 113.24 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: 3
• Log P: -2.33
• LOG S: -0.86
• 极化表面积: 113.24 Å^2
• 可自由旋转的化学键: 5