[(2S,4R)-4-[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]-1-methylpyrrolidin-2-yl]methanol

• ChemBase编号: 748213
• 分子式: C15H24N4O
• 平均质量: 276.37726
• 单一同位素质量: 276.19501141
• SMILES: c1(nc(cc(n1)C)C1CCC1)N[C@@H]1C[C@H](N(C1)C)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)Nc1nc(C)cc(n1)C1CCC1
• InChI: InChI=1S/C15H24N4O/c1-10-6-14(11-4-3-5-11)18-15(16-10)17-12-7-13(9-20)19(2)8-12/h6,11-13,20H,3-5,7-9H2,1-2H3,(H,16,17,18)/t12-,13+/m1/s1
• InChIKey: OFDURXBOYXLVJE-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,4R)-4-[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]-1-methylpyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S,4R)-4-[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]-1-methylpyrrolidin-2-yl]methanol
• 别名: {(2S,4R)-4-[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]-1-methylpyrrolidin-2-yl}methanol

理论计算性质

JChem

• Acid pKa: 14.676099
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5339987
• LogD (pH = 7.4): 0.24343947
• Log P: 1.0249163
• 摩尔折射率: 80.5935 cm^3
• 极化性: 30.46788 Å^3
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.13
• LOG S: -2.03
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 4