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

• ChemBase编号: 717348
• 分子式: C20H34N6O2
• 平均质量: 390.52296
• 单一同位素质量: 390.27432436
• SMILES: N1(c2cc(ncn2)NC(C)C)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCC(=O)O
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)c1ncnc(c1)NC(C)C
• InChI: InChI=1S/C20H34N6O2/c1-15(2)23-18-12-19(22-14-21-18)26-7-6-17(16(13-26)4-5-20(27)28)25-10-8-24(3)9-11-25/h12,14-17H,4-11,13H2,1-3H3,(H,27,28)(H,21,22,23)/t16-,17+/m1/s1
• InChIKey: JOQWOIPHHJCLIK-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6810503
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -2.5245187
• LogD (pH = 7.4): -1.3267964
• Log P: -1.2748663
• 摩尔折射率: 113.9241 cm^3
• 极化性: 42.39176 Å^3
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.77
• LOG S: -5.63
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 7