(2S,4R)-4-amino-1-(4-cyclobutyl-6-methylpyrimidin-2-yl)-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 687832
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: c1(N2[C@H](C(=O)NC)C[C@H](C2)N)nc(cc(n1)C)C1CCC1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1c1nc(C)cc(n1)C1CCC1)N
• InChI: InChI=1S/C15H23N5O/c1-9-6-12(10-4-3-5-10)19-15(18-9)20-8-11(16)7-13(20)14(21)17-2/h6,10-11,13H,3-5,7-8,16H2,1-2H3,(H,17,21)/t11-,13+/m1/s1
• InChIKey: LRMIXXPEWGZADW-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-(4-cyclobutyl-6-methylpyrimidin-2-yl)-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-(4-cyclobutyl-6-methylpyrimidin-2-yl)-N-methylpyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-1-(4-cyclobutyl-6-methylpyrimidin-2-yl)-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.339601
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.417294
• LogD (pH = 7.4): -1.5635941
• Log P: 0.5815617
• 摩尔折射率: 81.3453 cm^3
• 极化性: 31.065172 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: 0.74
• LOG S: -1.94
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3