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

• ChemBase编号: 790174
• 分子式: C19H33N7O2
• 平均质量: 391.51102
• 单一同位素质量: 391.26957333
• SMILES: n1c(N2C[C@H]([C@@H](N3CCN(CC3)C)CC2)CCC(=O)O)cc(nc1N)N(C)C
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)c1cc(nc(n1)N)N(C)C
• InChI: InChI=1S/C19H33N7O2/c1-23(2)16-12-17(22-19(20)21-16)26-7-6-15(14(13-26)4-5-18(27)28)25-10-8-24(3)9-11-25/h12,14-15H,4-11,13H2,1-3H3,(H,27,28)(H2,20,21,22)/t14-,15+/m1/s1
• InChIKey: WMFVZGIWHCEAEX-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6468668
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): -2.728986
• LogD (pH = 7.4): -1.5950356
• Log P: -1.5572784
• 摩尔折射率: 113.6379 cm^3
• 极化性: 41.70408 Å^3
• 极化表面积: 102.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.53
• LOG S: -4.58
• 极化表面积: 102.06 Å^2
• 可自由旋转的化学键: 6