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

• ChemBase编号: 325918
• 分子式: C17H28N6O2
• 平均质量: 348.44322
• 单一同位素质量: 348.22737417
• SMILES: c1(nc(ccn1)N)N1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCC(=O)O
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)c1nccc(n1)N
• InChI: InChI=1S/C17H28N6O2/c1-21-8-10-22(11-9-21)14-5-7-23(12-13(14)2-3-16(24)25)17-19-6-4-15(18)20-17/h4,6,13-14H,2-3,5,7-12H2,1H3,(H,24,25)(H2,18,19,20)/t13-,14+/m1/s1
• InChIKey: IWNYATZHYCXTCY-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.674921
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -3.363046
• LogD (pH = 7.4): -2.2680554
• Log P: -2.2083259
• 摩尔折射率: 98.8958 cm^3
• 极化性: 36.88544 Å^3
• 极化表面积: 98.82 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: 6
• 质子供体: 2
• Log P: 0.61
• LOG S: -4.33
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 5