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

• ChemBase编号: 645479
• 分子式: C20H34N6O2
• 平均质量: 390.52296
• 单一同位素质量: 390.27432436
• SMILES: n1c(nc(cc1N1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCC(=O)O)C)N(C)C
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)c1cc(C)nc(n1)N(C)C
• InChI: InChI=1S/C20H34N6O2/c1-15-13-18(22-20(21-15)23(2)3)26-8-7-17(16(14-26)5-6-19(27)28)25-11-9-24(4)10-12-25/h13,16-17H,5-12,14H2,1-4H3,(H,27,28)/t16-,17+/m1/s1
• InChIKey: ZLZHBPIKBXDMEI-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -2.8345933
• LogD (pH = 7.4): -1.4890597
• Log P: -1.2473947
• 摩尔折射率: 113.2155 cm^3
• 极化性: 42.318924 Å^3
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 3.6539335

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.27
• LOG S: -5.2
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 6