(2S,4R)-4-amino-1-(5-ethyl-2-methylpyrimidin-4-yl)-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 381536
• 分子式: C13H21N5O
• 平均质量: 263.33874
• 单一同位素质量: 263.17461032
• SMILES: N1(c2nc(ncc2CC)C)[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1c1nc(C)ncc1CC)N
• InChI: InChI=1S/C13H21N5O/c1-4-9-6-16-8(2)17-12(9)18-7-10(14)5-11(18)13(19)15-3/h6,10-11H,4-5,7,14H2,1-3H3,(H,15,19)/t10-,11+/m1/s1
• InChIKey: YFBLFRPWPYGKLO-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-(5-ethyl-2-methylpyrimidin-4-yl)-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-(5-ethyl-2-methylpyrimidin-4-yl)-N-methylpyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-1-(5-ethyl-2-methylpyrimidin-4-yl)-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.316291
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1231835
• LogD (pH = 7.4): -1.5739331
• Log P: 0.6073644
• 摩尔折射率: 74.7962 cm^3
• 极化性: 28.111973 Å^3
• 极化表面积: 84.14 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: 4
• 质子供体: 2
• Log P: -1.2
• LOG S: -1.41
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3