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

• ChemBase编号: 406614
• 分子式: C20H33N7O2
• 平均质量: 403.52172
• 单一同位素质量: 403.26957333
• SMILES: n1c(N2C[C@H]([C@@H](N3CCN(CC3)C)CC2)CCC(=O)O)cc(nc1N)NC1CC1
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)c1cc(NC2CC2)nc(n1)N
• InChI: InChI=1S/C20H33N7O2/c1-25-8-10-26(11-9-25)16-6-7-27(13-14(16)2-5-19(28)29)18-12-17(22-15-3-4-15)23-20(21)24-18/h12,14-16H,2-11,13H2,1H3,(H,28,29)(H3,21,22,23,24)/t14-,16+/m1/s1
• InChIKey: COWBLOWQYAFXIJ-ZBFHGGJFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 3
• LogD (pH = 5.5): -2.948101
• LogD (pH = 7.4): -1.7762884
• Log P: -1.7289218
• 摩尔折射率: 116.6143 cm^3
• 极化性: 42.81977 Å^3
• 极化表面积: 110.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 3.6483848
• 质子受体: 9

Provided by Chembridge

• 质子供体: 3
• Log P: 1.37
• LOG S: -5.38
• 极化表面积: 110.85 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6