3-[(3R,4S)-1-(2-amino-6-methylpyrimidin-4-yl)-4-(dimethylamino)piperidin-3-yl]propanoic acid

• ChemBase编号: 515150
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: n1c(N2C[C@H]([C@H](CC2)N(C)C)CCC(=O)O)cc(nc1N)C
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N(C)C)c1cc(C)nc(n1)N
• InChI: InChI=1S/C15H25N5O2/c1-10-8-13(18-15(16)17-10)20-7-6-12(19(2)3)11(9-20)4-5-14(21)22/h8,11-12H,4-7,9H2,1-3H3,(H,21,22)(H2,16,17,18)/t11-,12+/m1/s1
• InChIKey: QPCQYALGAPGETH-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(2-amino-6-methylpyrimidin-4-yl)-4-(dimethylamino)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-(2-amino-6-methylpyrimidin-4-yl)-4-(dimethylamino)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-1-(2-amino-6-methylpyrimidin-4-yl)-4-(dimethylamino)piperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.7725563
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.767779
• LogD (pH = 7.4): -2.6139934
• Log P: -1.9831454
• 摩尔折射率: 87.4372 cm^3
• 极化性: 32.329178 Å^3
• 极化表面积: 95.58 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: 2
• Log P: 0.65
• LOG S: -4.07
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 5