(2S,4S)-4-amino-1-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 334834
• 分子式: C14H22N6O2
• 平均质量: 306.36348
• 单一同位素质量: 306.18042397
• SMILES: N1(C(=O)Cc2c(nc(nc2C)N)C)[C@H](C(=O)NC)C[C@@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C(=O)Cc1c(C)nc(nc1C)N)N
• InChI: InChI=1S/C14H22N6O2/c1-7-10(8(2)19-14(16)18-7)5-12(21)20-6-9(15)4-11(20)13(22)17-3/h9,11H,4-6,15H2,1-3H3,(H,17,22)(H2,16,18,19)/t9-,11-/m0/s1
• InChIKey: ZTZZGYFLGYRFST-ONGXEEELSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-N-methylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-1-[(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-N-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.095474
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -5.4124827
• LogD (pH = 7.4): -4.0421805
• Log P: -2.3016152
• 摩尔折射率: 82.5401 cm^3
• 极化性: 31.205112 Å^3
• 极化表面积: 127.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.84
• LOG S: -1.17
• 极化表面积: 127.23 Å^2
• 可自由旋转的化学键: 3