3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}piperidin-3-yl]propanoic acid

• ChemBase编号: 490083
• 分子式: C21H35N5O2
• 平均质量: 389.5349
• 单一同位素质量: 389.27907539
• SMILES: N1([C@@H]2[C@@H](CN(Cc3cnc(nc3)C(C)C)CC2)CCC(=O)O)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)Cc1cnc(nc1)C(C)C
• InChI: InChI=1S/C21H35N5O2/c1-16(2)21-22-12-17(13-23-21)14-25-7-6-19(18(15-25)4-5-20(27)28)26-10-8-24(3)9-11-26/h12-13,16,18-19H,4-11,14-15H2,1-3H3,(H,27,28)/t18-,19+/m1/s1
• InChIKey: XJVDNHDLQWVCDN-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-[(2-isopropylpyrimidin-5-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-1-[(2-isopropylpyrimidin-5-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.783622
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.1573923
• LogD (pH = 7.4): -1.6046262
• Log P: -1.4466585
• 摩尔折射率: 111.8758 cm^3
• 极化性: 43.398144 Å^3
• 极化表面积: 72.8 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: 7
• 质子供体: 1
• Log P: -0.18
• LOG S: -3.96
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 7